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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:55:47 UTC

Update Date

2021-09-26 23:13:24 UTC

HMDB ID

HMDB0257192

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide

Description

N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)-1H-pyrazol-4-yl]prop-2-enimidic acid belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring. Based on a literature review very few articles have been published on N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)-1H-pyrazol-4-yl]prop-2-enimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-n-(2-amino-4-fluorophenyl)-3-(1-cinnamyl-1h-pyrazol-4-yl)acrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide 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


  Mrv1652309112119562D          

 27 29  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -9.6541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -6.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 12  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END

HMDB0257192
     RDKit          3D
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.5721   -2.2033   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.0358   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -1.1063   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -0.0161   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640   -0.1553   -3.3315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637    1.1823   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    1.2618   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.1897   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.2015   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.3213    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.4534   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    1.1353    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.1633    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.9759    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.9424    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.3485    3.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.0713    2.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.0851    3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    0.0515    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -1.0720    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -1.2270    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776   -0.3180   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.5191   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -2.5668   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -2.4330   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.8083    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -2.5023   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -2.7834   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -2.0611   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660    2.0628   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    2.2248   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.7371   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.1693    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    3.1473    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    3.9880    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.9202    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    0.3429    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.9460    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -1.9653    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.8107    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    0.5066   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -1.6661   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.5393   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -3.2594   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.1374    1.6485 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17 27  1  0
  8  2  1  0
 27 14  2  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv1652309112119562D          

 27 29  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -9.6541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -6.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 12  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257192

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(NC(=O)C=CC2=CN(CC=CC3=CC=CC=C3)N=C2)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)

> <INCHI_KEY>
BLVQHYHDYFTPDV-UHFFFAOYSA-N

> <FORMULA>
C21H19FN4O

> <MOLECULAR_WEIGHT>
362.408

> <EXACT_MASS>
362.154289411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65804523664267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)-1H-pyrazol-4-yl]prop-2-enamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.6464129883333336

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.658182201065507

> <JCHEM_PKA_STRONGEST_BASIC>
2.4629704066282163

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
120.08859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)pyrazol-4-yl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257192
     RDKit          3D
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.5721   -2.2033   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.0358   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -1.1063   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -0.0161   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640   -0.1553   -3.3315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637    1.1823   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    1.2618   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.1897   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.2015   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.3213    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.4534   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    1.1353    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.1633    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.9759    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.9424    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.3485    3.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.0713    2.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.0851    3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    0.0515    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -1.0720    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -1.2270    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776   -0.3180   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.5191   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -2.5668   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -2.4330   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.8083    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -2.5023   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -2.7834   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -2.0611   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660    2.0628   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    2.2248   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.7371   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.1693    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    3.1473    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    3.9880    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.9202    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    0.3429    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.9460    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -1.9653    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.8107    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    0.5066   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -1.6661   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.5393   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -3.2594   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.1374    1.6485 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17 27  1  0
  8  2  1  0
 27 14  2  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.088  -7.835   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.661 -14.605   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.819 -13.037   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.724 -14.283   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.535 -16.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.003 -16.936   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.098 -15.690   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       8.440 -18.021   0.000  0.00  0.00           F+0
HETATM   27  N   UNK     0       7.882 -12.716   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0257192
HETATM    1  N1  UNL     1      -4.572  -2.203  -1.579  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.387  -1.036  -1.772  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.579  -1.106  -2.445  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.391  -0.016  -2.654  1.00  0.00           C  
HETATM    5  F1  UNL     1      -8.564  -0.155  -3.331  1.00  0.00           F  
HETATM    6  C4  UNL     1      -6.964   1.182  -2.154  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.742   1.262  -1.462  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.931   0.190  -1.250  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.698   0.201  -0.567  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.083   1.321   0.019  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.621   2.453  -0.028  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.794   1.135   0.690  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.206   2.163   1.240  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.073   1.976   1.905  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.812   2.942   2.526  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.936   2.349   3.016  1.00  0.00           N  
HETATM   17  N4  UNL     1       1.935   1.071   2.734  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.936   0.085   3.070  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.914   0.051   1.956  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.089  -1.072   1.303  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.023  -1.227   0.189  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.785  -0.166  -0.239  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.678  -0.318  -1.305  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.827  -1.519  -1.961  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.051  -2.567  -1.512  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.170  -2.433  -0.466  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.808   0.808   2.054  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.289  -2.502  -0.622  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.240  -2.783  -2.381  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.922  -2.061  -2.845  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.566   2.063  -2.292  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.456   2.225  -1.092  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.165  -0.737  -0.479  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.357   0.169   0.718  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.652   3.147   1.211  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.545   3.988   2.609  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.494  -0.920   3.252  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.468   0.343   4.023  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.449   0.946   1.716  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.515  -1.965   1.587  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.753   0.811   0.194  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.278   0.507  -1.646  1.00  0.00           H  
HETATM   43  H16 UNL     1       7.504  -1.666  -2.783  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.133  -3.539  -1.999  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.554  -3.259  -0.109  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.450  -0.137   1.649  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    8
CONECT    3    4   30
CONECT    4    5    6    6
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10   33
CONECT   10   11   11   12
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   27   27
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18   27
CONECT   18   19   37   38
CONECT   19   20   20   39
CONECT   20   21   40
CONECT   21   22   22   26
CONECT   22   23   41
CONECT   23   24   24   42
CONECT   24   25   43
CONECT   25   26   26   44
CONECT   26   45
CONECT   27   46
END

HMDB0257192
     RDKit          3D
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.5721   -2.2033   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.0358   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -1.1063   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -0.0161   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640   -0.1553   -3.3315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637    1.1823   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    1.2618   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.1897   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.2015   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.3213    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.4534   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    1.1353    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.1633    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.9759    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.9424    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.3485    3.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.0713    2.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.0851    3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    0.0515    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -1.0720    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -1.2270    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776   -0.3180   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.5191   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -2.5668   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -2.4330   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.8083    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -2.5023   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -2.7834   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -2.0611   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660    2.0628   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    2.2248   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.7371   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.1693    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    3.1473    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    3.9880    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.9202    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    0.3429    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.9460    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -1.9653    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.8107    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    0.5066   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -1.6661   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.5393   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -3.2594   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.1374    1.6485 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17 27  1  0
  8  2  1  0
 27 14  2  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)-1H-pyrazol-4-yl]prop-2-enimidate	Generator

Chemical Formula

C₂₁H₁₉FN₄O

Average Molecular Weight

362.408

Monoisotopic Molecular Weight

362.154289411

IUPAC Name

N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)-1H-pyrazol-4-yl]prop-2-enamide

Traditional Name

N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)pyrazol-4-yl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

NC1=C(NC(=O)C=CC2=CN(CC=CC3=CC=CC=C3)N=C2)C=CC(F)=C1

InChI Identifier

InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)

InChI Key

BLVQHYHDYFTPDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

2'-Aminoanilides

Alternative Parents

Substituents

2'-aminoanilide
Aniline or substituted anilines
N-arylamide
Styrene
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Azole
Heteroaromatic compound
Pyrazole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.79	ALOGPS
logP	3.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	2.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	195.211	30932474
DeepCCS	[M-H]-	192.853	30932474
DeepCCS	[M-2H]-	227.177	30932474
DeepCCS	[M+Na]+	202.53	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide	NC1=C(NC(=O)C=CC2=CN(CC=CC3=CC=CC=C3)N=C2)C=CC(F)=C1	4790.0	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide	NC1=C(NC(=O)C=CC2=CN(CC=CC3=CC=CC=C3)N=C2)C=CC(F)=C1	3642.7	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide	NC1=C(NC(=O)C=CC2=CN(CC=CC3=CC=CC=C3)N=C2)C=CC(F)=C1	3672.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1	3652.5	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1	3495.5	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1	4462.4	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N	3478.3	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N	3238.7	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N	4483.4	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C	3632.3	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C	3494.6	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C	4242.4	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC(F)=CC=C1N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C	3568.6	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC(F)=CC=C1N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C	3362.3	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC(F)=CC=C1N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C	4102.7	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N([Si](C)(C)C)[Si](C)(C)C	3460.3	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N([Si](C)(C)C)[Si](C)(C)C	3332.3	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N([Si](C)(C)C)[Si](C)(C)C	3939.3	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1	3864.8	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1	3704.0	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1	4522.2	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N	3720.4	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N	3425.4	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N	4507.7	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C(C)(C)C	4059.5	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C(C)(C)C	3930.8	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(F)=CC=C1NC(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C(C)(C)C	4315.2	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(F)=CC=C1N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C(C)(C)C	3981.6	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(F)=CC=C1N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C(C)(C)C	3757.1	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(F)=CC=C1N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)[Si](C)(C)C(C)(C)C	4247.1	Standard polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4102.5	Semi standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.0	Standard non polar	33892256
(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CN(CC=CC2=CC=CC=C2)N=C1)C1=CC=C(F)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4120.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1972000000-7fd1623c8c9a2157ac4e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide 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

45382214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68294530

PDB ID

Not Available

ChEBI ID

131163

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 (E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide (HMDB0257192)

MOL for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

3D MOL for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

3D SDF for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

3D-SDF for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

PDB for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

3D PDB for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

SMILES for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

INCHI for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

Structure for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

3D Structure for HMDB0257192 ((E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra