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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:20 UTC

Update Date

2021-09-26 22:57:31 UTC

HMDB ID

HMDB0247682

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

Description

2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 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


  Mrv1652309112102442D          

 26 29  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0247682
     RDKit          3D
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine...
 41 44  0  0  0  0  0  0  0  0999 V2000
    0.9070    1.9528   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.4968   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.0247   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    0.5415   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.7857   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.4489   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.3006    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.9251    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8008    1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -0.0075    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    0.6088    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    0.4821   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.3219   -1.7950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.5924   -0.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -1.3742   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.1964   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.6167   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -2.3865   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.2927   -1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.2319   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.3862   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -0.5988   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806   -0.4127    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.7579    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.7360    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.5231    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    2.3815   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.2504    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    2.3833   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.5448    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.3068    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407    0.0999    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580    1.2397   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -2.5321   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -3.2455   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.1382   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.5402   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.5420   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -1.2003    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.9129    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    2.6589    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19  2  1  0
 26 21  1  0
 15  3  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 20 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END


  Mrv1652309112102442D          

 26 29  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247682

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(=O)N(NC2=CC(=O)N1CC1=CC=CC=N1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClN4O2/c1-12-18-15(10-17(25)23(12)11-13-6-4-5-9-21-13)22-24(19(18)26)16-8-3-2-7-14(16)20/h2-10,22H,11H2,1H3

> <INCHI_KEY>
DNKYHHFCPXKFIY-UHFFFAOYSA-N

> <FORMULA>
C19H15ClN4O2

> <MOLECULAR_WEIGHT>
366.81

> <EXACT_MASS>
366.0883534

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.803600440871605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-4-methyl-5-[(pyridin-2-yl)methyl]-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.5216923333485404

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.63332436852965

> <JCHEM_PKA_STRONGEST_BASIC>
4.110076568650409

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
110.43769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247682
     RDKit          3D
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine...
 41 44  0  0  0  0  0  0  0  0999 V2000
    0.9070    1.9528   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.4968   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.0247   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    0.5415   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.7857   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.4489   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.3006    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.9251    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8008    1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -0.0075    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    0.6088    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    0.4821   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.3219   -1.7950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.5924   -0.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -1.3742   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.1964   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.6167   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -2.3865   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.2927   -1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.2319   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.3862   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -0.5988   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806   -0.4127    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.7579    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.7360    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.5231    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    2.3815   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.2504    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    2.3833   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.5448    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.3068    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407    0.0999    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580    1.2397   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -2.5321   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -3.2455   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.1382   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.5402   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.5420   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -1.2003    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.9129    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    2.6589    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19  2  1  0
 26 21  1  0
 15  3  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 20 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -2.370   0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.941  -1.941   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -3.910   3.437   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    4   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0247682
HETATM    1  C1  UNL     1       0.907   1.953  -0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.778   0.497  -0.960  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.480  -0.025  -0.615  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.675   0.541  -0.227  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.875   1.786  -0.097  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.579  -0.449  -0.014  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.932  -0.301   0.397  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.420  -0.925   1.524  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.717  -0.801   1.944  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.604  -0.008   1.209  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.111   0.609   0.091  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.802   0.482  -0.331  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -4.258   1.322  -1.795  1.00  0.00          CL  
HETATM   14  N2  UNL     1      -1.963  -1.592  -0.262  1.00  0.00           N  
HETATM   15  C11 UNL     1      -0.684  -1.374  -0.631  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.367  -2.196  -0.990  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.576  -1.617  -1.317  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.499  -2.386  -1.635  1.00  0.00           O  
HETATM   19  N3  UNL     1       1.785  -0.293  -1.304  1.00  0.00           N  
HETATM   20  C14 UNL     1       3.063   0.232  -1.650  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.983   0.386  -0.467  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.861  -0.599  -0.075  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.681  -0.413   1.013  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.639   0.758   1.728  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.753   1.736   1.322  1.00  0.00           C  
HETATM   26  N4  UNL     1       3.962   1.523   0.250  1.00  0.00           N  
HETATM   27  H1  UNL     1      -0.015   2.382  -1.364  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.863   2.250   0.172  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.820   2.383  -1.311  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.734  -1.545   2.102  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.060  -1.307   2.833  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.641   0.100   1.533  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.758   1.240  -0.521  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.412  -2.532  -0.182  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.214  -3.246  -1.004  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.077   1.138  -2.258  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.598  -0.540  -2.289  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.903  -1.542  -0.644  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.371  -1.200   1.312  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.291   0.913   2.597  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.728   2.659   1.893  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   19
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7   14
CONECT    7    8    8   12
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13
CONECT   14   15   34
CONECT   15   16   16
CONECT   16   17   35
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   36   37
CONECT   21   22   22   26
CONECT   22   23   38
CONECT   23   24   24   39
CONECT   24   25   40
CONECT   25   26   26   41
END

HMDB0247682
     RDKit          3D
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine...
 41 44  0  0  0  0  0  0  0  0999 V2000
    0.9070    1.9528   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.4968   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.0247   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    0.5415   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.7857   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.4489   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.3006    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.9251    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8008    1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -0.0075    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    0.6088    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    0.4821   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.3219   -1.7950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.5924   -0.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -1.3742   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.1964   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.6167   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -2.3865   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.2927   -1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.2319   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.3862   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -0.5988   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806   -0.4127    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.7579    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.7360    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.5231    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    2.3815   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.2504    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    2.3833   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.5448    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.3068    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407    0.0999    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580    1.2397   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -2.5321   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -3.2455   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.1382   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.5402   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.5420   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -1.2003    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.9129    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    2.6589    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19  2  1  0
 26 21  1  0
 15  3  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 20 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo(4,3-c)pyridine-3,6(2H,5H)-dione	HMDB

Chemical Formula

C₁₉H₁₅ClN₄O₂

Average Molecular Weight

366.81

Monoisotopic Molecular Weight

366.0883534

IUPAC Name

2-(2-chlorophenyl)-4-methyl-5-[(pyridin-2-yl)methyl]-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione

Traditional Name

2-(2-chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

CAS Registry Number

Not Available

SMILES

CC1=C2C(=O)N(NC2=CC(=O)N1CC1=CC=CC=N1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C19H15ClN4O2/c1-12-18-15(10-17(25)23(12)11-13-6-4-5-9-21-13)22-24(19(18)26)16-8-3-2-7-14(16)20/h2-10,22H,11H2,1H3

InChI Key

DNKYHHFCPXKFIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Methylpyridine
Chlorobenzene
Halobenzene
Pyridinone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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)

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	2.1	ALOGPS
logP	1.52	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	4.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.44 m³·mol⁻¹	ChemAxon
Polarizability	36.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.74	30932474
DeepCCS	[M-H]-	168.382	30932474
DeepCCS	[M-2H]-	202.624	30932474
DeepCCS	[M+Na]+	177.751	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	CC1=C2C(=O)N(NC2=CC(=O)N1CC1=CC=CC=N1)C1=CC=CC=C1Cl	4129.2	Standard polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	CC1=C2C(=O)N(NC2=CC(=O)N1CC1=CC=CC=N1)C1=CC=CC=C1Cl	3095.3	Standard non polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	CC1=C2C(=O)N(NC2=CC(=O)N1CC1=CC=CC=N1)C1=CC=CC=C1Cl	3238.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TMS,isomer #1	CC1=C2C(=O)N(C3=CC=CC=C3Cl)N([Si](C)(C)C)C2=CC(=O)N1CC1=CC=CC=N1	3078.5	Semi standard non polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TMS,isomer #1	CC1=C2C(=O)N(C3=CC=CC=C3Cl)N([Si](C)(C)C)C2=CC(=O)N1CC1=CC=CC=N1	2877.1	Standard non polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TMS,isomer #1	CC1=C2C(=O)N(C3=CC=CC=C3Cl)N([Si](C)(C)C)C2=CC(=O)N1CC1=CC=CC=N1	4132.9	Standard polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TBDMS,isomer #1	CC1=C2C(=O)N(C3=CC=CC=C3Cl)N([Si](C)(C)C(C)(C)C)C2=CC(=O)N1CC1=CC=CC=N1	3227.2	Semi standard non polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TBDMS,isomer #1	CC1=C2C(=O)N(C3=CC=CC=C3Cl)N([Si](C)(C)C(C)(C)C)C2=CC(=O)N1CC1=CC=CC=N1	3096.2	Standard non polar	33892256
2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TBDMS,isomer #1	CC1=C2C(=O)N(C3=CC=CC=C3Cl)N([Si](C)(C)C(C)(C)C)C2=CC(=O)N1CC1=CC=CC=N1	4114.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rg-3396000000-2cf840770e166eef7ba6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 10V, Positive-QTOF	splash10-014i-0009000000-0b5e7f050c7ea1dd5c46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 20V, Positive-QTOF	splash10-014i-0009000000-835a05783e9dc8741676	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 40V, Positive-QTOF	splash10-03ed-0493000000-283b87d23cb2177a4f2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 10V, Negative-QTOF	splash10-014i-0019000000-ad2b03c903f5d32c84ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 20V, Negative-QTOF	splash10-014i-0009000000-8f1c93690b1943569dcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 40V, Negative-QTOF	splash10-0fca-1396000000-3d8c293adf1a068903a0	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

21265614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17027464

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 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione (HMDB0247682)

MOL for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D MOL for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D SDF for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D-SDF for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

PDB for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D PDB for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

SMILES for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

INCHI for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

Structure for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D Structure for HMDB0247682 (2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra