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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:13:06 UTC

Update Date

2021-09-26 23:01:34 UTC

HMDB ID

HMDB0250235

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

Description

4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 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 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 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


  Mrv1652309112109132D          

 32 36  0  0  0  0            999 V2000
   -1.0198    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    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
   -0.4849   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   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
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    2.7954    0.0000 O   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END

HMDB0250235
     RDKit          3D
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyra...
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.2836    0.6712    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2327    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.5756    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.0104    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.6460   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.0978   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.5809   -2.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.9052   -3.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -1.6225   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.1099   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -0.7985   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.6813   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.4465   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    2.8310   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    3.4057    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.6897    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    3.3254    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.2951    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -1.1618   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0541   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.3970   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.3125   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.8807    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7842    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027   -0.1986    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665   -1.3728    2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -1.5377    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -1.6200    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.6547   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.0615   -3.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.1635   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.6006   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927    1.7216    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695   -0.0097    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062    0.6714    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.8701    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.6478    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -2.3049   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.3309    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.0035   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    3.4346   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    4.4922    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    3.5791    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.6882    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.0472   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.2043   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -1.2037    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -1.9966    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -2.1337    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.4557   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    1.2391   -0.5780 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 19 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 10  6  1  0
 18 12  1  0
 28 20  1  0
 29  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 31 50  1  0
 32 51  1  0
M  END


  Mrv1652309112109132D          

 32 36  0  0  0  0            999 V2000
   -1.0198    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    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
   -0.4849   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   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
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    2.7954    0.0000 O   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250235

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1=NNC2=C1C(N(C2=O)C1=CC=C(C=C1)C(O)=O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)

> <INCHI_KEY>
VGUQVYZXABOXCX-UHFFFAOYSA-N

> <FORMULA>
C25H19N3O4

> <MOLECULAR_WEIGHT>
425.444

> <EXACT_MASS>
425.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53578331964215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.589363958000002

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.69245944613587

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120114271665235

> <JCHEM_PKA_STRONGEST_BASIC>
1.2302793844330053

> <JCHEM_POLAR_SURFACE_AREA>
106.52000000000001

> <JCHEM_REFRACTIVITY>
120.1522

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1H,4H-pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250235
     RDKit          3D
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyra...
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.2836    0.6712    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2327    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.5756    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.0104    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.6460   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.0978   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.5809   -2.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.9052   -3.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -1.6225   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.1099   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -0.7985   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.6813   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.4465   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    2.8310   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    3.4057    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.6897    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    3.3254    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.2951    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -1.1618   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0541   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.3970   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.3125   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.8807    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7842    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027   -0.1986    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665   -1.3728    2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -1.5377    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -1.6200    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.6547   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.0615   -3.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.1635   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.6006   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927    1.7216    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695   -0.0097    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062    0.6714    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.8701    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.6478    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -2.3049   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.3309    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.0035   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    3.4346   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    4.4922    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    3.5791    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.6882    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.0472   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.2043   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -1.2037    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -1.9966    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -2.1337    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.4557   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    1.2391   -0.5780 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 19 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 10  6  1  0
 18 12  1  0
 28 20  1  0
 29  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 31 50  1  0
 32 51  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      -1.904   5.859   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.905  -1.246   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.000  -2.492   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.834  -1.246   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.405  -3.956   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.374  -1.246   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.144   0.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.684   0.088   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.454  -1.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.684  -2.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.144  -2.580   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.994  -1.246   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.764   0.088   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.764  -2.580   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.405   1.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.375   2.609   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.851   4.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.357   4.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.387   3.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.911   1.785   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.820   5.218   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   28                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0250235
HETATM    1  C1  UNL     1      -6.284   0.671   2.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.236   0.233   1.079  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.202  -0.576   1.501  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.205  -1.010   0.655  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.198  -0.646  -0.689  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.153  -1.098  -1.594  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.348  -1.581  -2.829  1.00  0.00           N  
HETATM    8  N2  UNL     1      -1.204  -1.905  -3.396  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.246  -1.623  -2.499  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.796  -1.110  -1.344  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.264  -0.798  -0.358  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.280   0.681  -0.155  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.720   1.446  -1.214  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.781   2.831  -1.149  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.373   3.406   0.041  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.074   2.690   1.124  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.471   3.325   2.294  1.00  0.00           O  
HETATM   18  C15 UNL     1      -0.116   1.295   1.008  1.00  0.00           C  
HETATM   19  N3  UNL     1       1.501  -1.162  -0.990  1.00  0.00           N  
HETATM   20  C16 UNL     1       2.830  -1.054  -0.432  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.849  -0.397  -1.082  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.114  -0.313  -0.518  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.402  -0.881   0.712  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.742  -0.784   1.298  1.00  0.00           C  
HETATM   25  O2  UNL     1       7.703  -0.199   0.750  1.00  0.00           O  
HETATM   26  O3  UNL     1       6.967  -1.373   2.530  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.377  -1.538   1.359  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.113  -1.620   0.791  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.184  -1.655  -2.279  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.035  -2.062  -3.109  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.240   0.163  -1.095  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.240   0.601  -0.249  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.093   1.722   2.320  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.369  -0.010   2.900  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.306   0.671   1.557  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.194  -0.870   2.555  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.388  -1.648   0.984  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.080  -2.305  -4.359  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.110  -1.331   0.605  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.041   1.003  -2.148  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.128   3.435  -1.982  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.419   4.492   0.094  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.467   3.579   2.339  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.454   0.688   1.817  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.613   0.047  -2.051  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.907   0.204  -1.034  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.349  -1.204   3.310  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.571  -1.997   2.330  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.297  -2.134   1.288  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.246   0.456  -2.143  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.058   1.239  -0.578  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   32
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   31
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9   38
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12   19   39
CONECT   12   13   13   18
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   18   18
CONECT   17   43
CONECT   18   44
CONECT   19   20   29
CONECT   20   21   21   28
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   27
CONECT   24   25   25   26
CONECT   26   47
CONECT   27   28   28   48
CONECT   28   49
CONECT   29   30   30
CONECT   31   32   32   50
CONECT   32   51
END

HMDB0250235
     RDKit          3D
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyra...
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.2836    0.6712    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2327    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.5756    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.0104    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.6460   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.0978   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.5809   -2.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.9052   -3.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -1.6225   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.1099   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -0.7985   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.6813   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.4465   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    2.8310   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    3.4057    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.6897    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    3.3254    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.2951    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -1.1618   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0541   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.3970   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.3125   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.8807    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7842    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027   -0.1986    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665   -1.3728    2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -1.5377    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -1.6200    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.6547   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.0615   -3.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.1635   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.6006   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927    1.7216    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695   -0.0097    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062    0.6714    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.8701    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.6478    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -2.3049   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.3309    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.0035   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    3.4346   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    4.4922    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    3.5791    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.6882    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.0472   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.2043   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -1.2037    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -1.9966    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -2.1337    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.4557   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    1.2391   -0.5780 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 19 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 10  6  1  0
 18 12  1  0
 28 20  1  0
 29  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 31 50  1  0
 32 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-D]pyrazol-5-yl]benzoate	Generator
4-(4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1H,4H,5H,6H-pyrrolo(3,4-c)pyrazol-5-yl)benzoic acid	MeSH

Chemical Formula

C₂₅H₁₉N₃O₄

Average Molecular Weight

425.444

Monoisotopic Molecular Weight

425.137556104

IUPAC Name

4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

Traditional Name

4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1H,4H-pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)C1=NNC2=C1C(N(C2=O)C1=CC=C(C=C1)C(O)=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)

InChI Key

VGUQVYZXABOXCX-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
Benzoic acid or derivatives
Benzoic acid
2-heteroaryl carboxamide
Benzoyl
Pyrrolopyrazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen 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	4.06	ALOGPS
logP	4.59	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	1.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.15 m³·mol⁻¹	ChemAxon
Polarizability	44.54 Å³	ChemAxon
Number of Rings	5	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]+	194.519	30932474
DeepCCS	[M-H]-	192.123	30932474
DeepCCS	[M-2H]-	225.007	30932474
DeepCCS	[M+Na]+	200.431	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid	CC1=CC=C(C=C1)C1=NNC2=C1C(N(C2=O)C1=CC=C(C=C1)C(O)=O)C1=CC(O)=CC=C1	5318.7	Standard polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid	CC1=CC=C(C=C1)C1=NNC2=C1C(N(C2=O)C1=CC=C(C=C1)C(O)=O)C1=CC(O)=CC=C1	3906.8	Standard non polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid	CC1=CC=C(C=C1)C1=NNC2=C1C(N(C2=O)C1=CC=C(C=C1)C(O)=O)C1=CC(O)=CC=C1	4377.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid,3TMS,isomer #1	CC1=CC=C(C2=NN([Si](C)(C)C)C3=C2C(C2=CC=CC(O[Si](C)(C)C)=C2)N(C2=CC=C(C(=O)O[Si](C)(C)C)C=C2)C3=O)C=C1	4041.7	Semi standard non polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid,3TMS,isomer #1	CC1=CC=C(C2=NN([Si](C)(C)C)C3=C2C(C2=CC=CC(O[Si](C)(C)C)=C2)N(C2=CC=C(C(=O)O[Si](C)(C)C)C=C2)C3=O)C=C1	3791.5	Standard non polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid,3TMS,isomer #1	CC1=CC=C(C2=NN([Si](C)(C)C)C3=C2C(C2=CC=CC(O[Si](C)(C)C)=C2)N(C2=CC=C(C(=O)O[Si](C)(C)C)C=C2)C3=O)C=C1	4610.1	Standard polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid,3TBDMS,isomer #1	CC1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C3=C2C(C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2)C3=O)C=C1	4627.1	Semi standard non polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid,3TBDMS,isomer #1	CC1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C3=C2C(C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2)C3=O)C=C1	4212.7	Standard non polar	33892256
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid,3TBDMS,isomer #1	CC1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C3=C2C(C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2)C3=O)C=C1	4724.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-0449700000-4b17662dece8fcf29131	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 10V, Positive-QTOF	splash10-004i-0000900000-e1dd82982ba442e10062	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 20V, Positive-QTOF	splash10-004i-0000900000-3403c9c4dc9a228cd166	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 40V, Positive-QTOF	splash10-0bvj-2966300000-e65f6d58e78777622664	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 10V, Negative-QTOF	splash10-00di-0001900000-115d5af9fefea4b38547	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 20V, Negative-QTOF	splash10-00e9-0007900000-a131b5f4411a49d10b0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid 40V, Negative-QTOF	splash10-0i0r-1739200000-cf96ab1fd4f1608ebc5f	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

12543007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16020046

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 4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (HMDB0250235)

MOL for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

3D MOL for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

3D SDF for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

3D-SDF for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

PDB for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

3D PDB for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

SMILES for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

INCHI for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

Structure for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

3D Structure for HMDB0250235 (4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra