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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:17:05 UTC

Update Date

2021-09-26 23:17:11 UTC

HMDB ID

HMDB0259577

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-

Description

3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-, also known as 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo-(1,5-a)-(1,3,5)triazin-4-yl)-3-ethylaminoazetidine-3-carboxylic acid hydrochloride, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122100172D          

 34 38  0  0  0  0            999 V2000
    2.3257    5.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    3.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    3.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 10 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0259577
     RDKit          3D
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyra...
 57 61  0  0  0  0  0  0  0  0999 V2000
    6.7655    0.5184   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.0416   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.1888    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -1.0032   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -2.1891   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -3.3316   -1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401   -2.3304   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.7889   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -0.3804    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.5666    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    1.7308    1.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    2.6389    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    3.9050    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    2.3219    1.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    1.1504    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.5800    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    1.2327    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.7423    1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.4114    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9117    2.5552    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339    3.3273    1.7715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    3.0317    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.3842    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -0.6432   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -1.6153   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -2.3479    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.2537   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -3.4161   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -2.7192   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -1.8264   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.8921   -2.9482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1202    0.2605    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.4339    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -0.0218    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524    1.4100   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -0.1291   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647    2.0319    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    1.4065   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.2802    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -4.2204   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -3.2182   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    0.0252   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -1.7408   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    4.4025    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    3.6573    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    4.6391    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -0.1385    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    1.0137    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    3.9279   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    2.7737   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -2.2395    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -3.8327    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -4.1233   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -2.8524   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -1.2555    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -2.4122    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 12 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24 32  2  0
 32 33  1  0
  9 34  1  0
 34  4  1  0
 33 10  1  0
 33 15  1  0
 23 17  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 18 48  1  0
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 22 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  1  0
 34 57  1  0
M  END

  Mrv1652309122100172D          

 34 38  0  0  0  0            999 V2000
    2.3257    5.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    3.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    3.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 17 22  1  0  0  0  0
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 27 30  1  0  0  0  0
 10 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259577

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1(CN(C1)C1=NC(C)=NC2=C(C(=NN12)C1=CC=CC=C1Cl)C1=CC=C(Cl)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23Cl2N7O/c1-3-28-24(22(27)34)12-32(13-24)23-30-14(2)29-21-19(15-8-10-16(25)11-9-15)20(31-33(21)23)17-6-4-5-7-18(17)26/h4-11,28H,3,12-13H2,1-2H3,(H2,27,34)

> <INCHI_KEY>
XJFUIILGVMOOHV-UHFFFAOYSA-N

> <FORMULA>
C24H23Cl2N7O

> <MOLECULAR_WEIGHT>
496.4

> <EXACT_MASS>
495.1341138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94568568296906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.928892939000001

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.708348856363955

> <JCHEM_PKA_STRONGEST_BASIC>
7.408878687912944

> <JCHEM_POLAR_SURFACE_AREA>
101.43999999999998

> <JCHEM_REFRACTIVITY>
144.1048

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259577
     RDKit          3D
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyra...
 57 61  0  0  0  0  0  0  0  0999 V2000
    6.7655    0.5184   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.0416   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.1888    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -1.0032   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -2.1891   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -3.3316   -1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401   -2.3304   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.7889   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -0.3804    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.5666    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    1.7308    1.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    2.6389    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    3.9050    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    2.3219    1.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    1.1504    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.5800    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    1.2327    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.7423    1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.4114    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9117    2.5552    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339    3.3273    1.7715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    3.0317    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.3842    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -0.6432   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -1.6153   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -2.3479    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.2537   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -3.4161   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -2.7192   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -1.8264   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.8921   -2.9482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -0.8001   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.2605    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.4339    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -0.0218    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524    1.4100   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -0.1291   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647    2.0319    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    1.4065   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.2802    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -4.2204   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -3.2182   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    0.0252   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -1.7408   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    4.4025    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    3.6573    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    4.6391    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -0.1385    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    1.0137    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    3.9279   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    2.7737   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -2.2395    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -3.8327    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -4.1233   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -2.8524   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -1.2555    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -2.4122    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24 32  2  0
 32 33  1  0
  9 34  1  0
 34  4  1  0
 33 10  1  0
 33 15  1  0
 23 17  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 18 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  1  0
 34 57  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.341   9.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.430   8.604   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.032   7.117   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.121   6.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.210   4.939   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.032   4.939   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       0.877   3.437   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       1.419  -6.334   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.210   7.117   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.697   6.718   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       6.811   8.604   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   32                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    4                                                       
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12    8                                                  
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   13   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   10                                                            
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0259577
HETATM    1  C1  UNL     1       6.766   0.518  -0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.392   1.042  -0.441  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.580   0.189   0.294  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.035  -1.003  -0.168  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.799  -2.189  -0.506  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.094  -3.332  -1.041  1.00  0.00           N  
HETATM    7  O1  UNL     1       6.040  -2.330  -0.378  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.798  -0.789  -1.072  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.127  -0.380   0.168  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.191   0.567   0.627  1.00  0.00           C  
HETATM   11  N4  UNL     1       1.517   1.731   1.203  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.627   2.639   1.632  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.077   3.905   2.260  1.00  0.00           C  
HETATM   14  N5  UNL     1      -0.669   2.322   1.453  1.00  0.00           N  
HETATM   15  C9  UNL     1      -1.026   1.150   0.873  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.270   0.580   0.569  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.522   1.233   0.867  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.370   0.742   1.826  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.576   1.411   2.083  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.912   2.555   1.383  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -7.434   3.327   1.772  1.00  0.00          CL  
HETATM   22  C15 UNL     1      -5.047   3.032   0.425  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.867   2.384   0.166  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.076  -0.643  -0.028  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.068  -1.615  -0.532  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.896  -2.348   0.279  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.812  -3.254  -0.206  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.883  -3.416  -1.571  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.087  -2.719  -2.441  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.189  -1.826  -1.908  1.00  0.00           C  
HETATM   31 CL2  UNL     1      -2.135  -0.892  -2.948  1.00  0.00          CL  
HETATM   32  N6  UNL     1      -0.731  -0.800  -0.079  1.00  0.00           N  
HETATM   33  N7  UNL     1      -0.120   0.261   0.454  1.00  0.00           N  
HETATM   34  C24 UNL     1       2.894  -1.434   0.804  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.165  -0.022   0.151  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.452   1.410  -0.877  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.785  -0.129  -1.599  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.565   2.032   0.112  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.903   1.406  -1.402  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.553   0.280   1.317  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.055  -4.220  -0.457  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.668  -3.218  -1.975  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.007   0.025  -1.779  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.428  -1.741  -1.458  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.211   4.402   2.785  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.787   3.657   3.080  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.448   4.639   1.548  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.116  -0.138   2.379  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.234   1.014   2.840  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.336   3.928  -0.104  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.208   2.774  -0.584  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.850  -2.240   1.350  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.465  -3.833   0.418  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.593  -4.123  -1.993  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.146  -2.852  -3.530  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.186  -1.256   1.838  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.488  -2.412   0.549  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40
CONECT    4    5    8   34
CONECT    5    6    7    7
CONECT    6   41   42
CONECT    8    9   43   44
CONECT    9   10   34
CONECT   10   11   11   33
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   45   46   47
CONECT   14   15
CONECT   15   16   16   33
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   48
CONECT   19   20   20   49
CONECT   20   21   22
CONECT   22   23   23   50
CONECT   23   51
CONECT   24   25   32   32
CONECT   25   26   26   30
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   54
CONECT   29   30   30   55
CONECT   30   31
CONECT   32   33
CONECT   34   56   57
END

HMDB0259577
     RDKit          3D
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyra...
 57 61  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboximidate	HMDB
1-(7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo-(1,5-a)-(1,3,5)triazin-4-yl)-3-ethylaminoazetidine-3-carboxylic acid hydrochloride	HMDB

Chemical Formula

C₂₄H₂₃Cl₂N₇O

Average Molecular Weight

496.4

Monoisotopic Molecular Weight

495.1341138

IUPAC Name

1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide

Traditional Name

1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide

CAS Registry Number

Not Available

SMILES

CCNC1(CN(C1)C1=NC(C)=NC2=C(C(=NN12)C1=CC=CC=C1Cl)C1=CC=C(Cl)C=C1)C(N)=O

InChI Identifier

InChI=1S/C24H23Cl2N7O/c1-3-28-24(22(27)34)12-32(13-24)23-30-14(2)29-21-19(15-8-10-16(25)11-9-15)20(31-33(21)23)17-6-4-5-7-18(17)26/h4-11,28H,3,12-13H2,1-2H3,(H2,27,34)

InChI Key

XJFUIILGVMOOHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Phenylpyrazole
Pyrazolo[1,5-a][1,3,5]triazine
Pyrazolotriazine
Dialkylarylamine
Amino-1,3,5-triazine
Aminotriazine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,3,5-triazine
Triazine
Benzenoid
Pyrazole
Heteroaromatic compound
Azole
Primary carboxylic acid amide
Azetidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organohalogen compound
Amine
Organochloride
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.96	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.71	ChemAxon
pKa (Strongest Basic)	7.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.1 m³·mol⁻¹	ChemAxon
Polarizability	51.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	228.415	30932474
DeepCCS	[M+Na]+	203.698	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	212.9	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	202.0	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	202.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-	CCNC1(CN(C1)C1=NC(C)=NC2=C(C(=NN12)C1=CC=CC=C1Cl)C1=CC=C(Cl)C=C1)C(N)=O	4964.1	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-	CCNC1(CN(C1)C1=NC(C)=NC2=C(C(=NN12)C1=CC=CC=C1Cl)C1=CC=C(Cl)C=C1)C(N)=O	3858.2	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-	CCNC1(CN(C1)C1=NC(C)=NC2=C(C(=NN12)C1=CC=CC=C1Cl)C1=CC=C(Cl)C=C1)C(N)=O	4124.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TMS,isomer #1	CCNC1(C(=O)N[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	4073.9	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TMS,isomer #1	CCNC1(C(=O)N[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	3612.9	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TMS,isomer #1	CCNC1(C(=O)N[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	5808.7	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TMS,isomer #2	CCN(C1(C(N)=O)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	4042.0	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TMS,isomer #2	CCN(C1(C(N)=O)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	3678.4	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TMS,isomer #2	CCN(C1(C(N)=O)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	6454.9	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TMS,isomer #1	CCN(C1(C(=O)N[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	4013.4	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TMS,isomer #1	CCN(C1(C(=O)N[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	3702.1	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TMS,isomer #1	CCN(C1(C(=O)N[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	5470.1	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TMS,isomer #2	CCNC1(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	4045.3	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TMS,isomer #2	CCNC1(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	3732.2	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TMS,isomer #2	CCNC1(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	5407.8	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,3TMS,isomer #1	CCN(C1(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	4037.8	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,3TMS,isomer #1	CCN(C1(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	3807.8	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,3TMS,isomer #1	CCN(C1(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C	5127.1	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TBDMS,isomer #1	CCNC1(C(=O)N[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	4200.4	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TBDMS,isomer #1	CCNC1(C(=O)N[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	3883.0	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TBDMS,isomer #1	CCNC1(C(=O)N[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	5724.1	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TBDMS,isomer #2	CCN(C1(C(N)=O)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	4200.3	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TBDMS,isomer #2	CCN(C1(C(N)=O)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	3918.5	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,1TBDMS,isomer #2	CCN(C1(C(N)=O)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	6312.1	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TBDMS,isomer #1	CCN(C1(C(=O)N[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	4301.5	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TBDMS,isomer #1	CCN(C1(C(=O)N[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	4203.3	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TBDMS,isomer #1	CCN(C1(C(=O)N[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	5370.3	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TBDMS,isomer #2	CCNC1(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	4333.6	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TBDMS,isomer #2	CCNC1(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	4205.3	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,2TBDMS,isomer #2	CCNC1(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1	5306.1	Standard polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,3TBDMS,isomer #1	CCN(C1(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	4468.0	Semi standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,3TBDMS,isomer #1	CCN(C1(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	4469.5	Standard non polar	33892256
3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-,3TBDMS,isomer #1	CCN(C1(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(C2=NC(C)=NC3=C(C4=CC=C(Cl)C=C4)C(C4=CC=CC=C4Cl)=NN23)C1)[Si](C)(C)C(C)(C)C	5103.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir0-9737800000-e10180657d52e133104f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9366241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11191162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)- (HMDB0259577)

MOL for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

3D MOL for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

3D SDF for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

3D-SDF for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

PDB for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

3D PDB for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

SMILES for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

INCHI for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

Structure for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

3D Structure for HMDB0259577 (3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra