4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid

C99H79ClF2N16O12 — CID 172966035

IUPAC4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c(Cl)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1.Cc1cccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccccc2F)c1
InChIInChI=1S/C25H19ClN4O4.C25H19FN4O4.C25H22N4O2.C24H19FN4O2/c1-15-2-11-22(21(26)12-15)28-27-13-19-14-30(20-9-7-18(8-10-20)25(33)34)29-23(19)16-3-5-17(6-4-16)24(31)32;1-15-12-20(8-11-22(15)26)28-27-13-19-14-30(21-9-6-18(7-10-21)25(33)34)29-23(19)16-2-4-17(5-3-16)24(31)32;1-17-6-10-22(11-7-17)27-26-15-21-16-29(23-12-8-19(9-13-23)25(30)31)28-24(21)20-5-3-4-18(2)14-20;1-16-5-4-6-18(13-16)23-19(14-26-27-22-8-3-2-7-21(22)25)15-29(28-23)20-11-9-17(10-12-20)24(30)31/h2*2-14,28H,1H3,(H,31,32)(H,33,34);3-16,27H,1-2H3,(H,30,31);2-15,27H,1H3,(H,30,31)/b2*27-13+;26-15+;26-14+
InChIKeyGAIFTVRIKFCIQV-WDVLRCTFSA-N
MW1758.27 g/mol
LogP20.60
Rot. Bonds26

About 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 172966035) has the molecular formula C99H79ClF2N16O12 and a molecular weight of 1758.27 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
PubChem CID172966035
Molecular FormulaC99H79ClF2N16O12
Molecular Weight1758.27 g/mol
Exact Mass1756.57
IUPAC Name4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c(Cl)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1.Cc1cccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccccc2F)c1
InChIInChI=1S/C25H19ClN4O4.C25H19FN4O4.C25H22N4O2.C24H19FN4O2/c1-15-2-11-22(21(26)12-15)28-27-13-19-14-30(20-9-7-18(8-10-20)25(33)34)29-23(19)16-3-5-17(6-4-16)24(31)32;1-15-12-20(8-11-22(15)26)28-27-13-19-14-30(21-9-6-18(7-10-21)25(33)34)29-23(19)16-2-4-17(5-3-16)24(31)32;1-17-6-10-22(11-7-17)27-26-15-21-16-29(23-12-8-19(9-13-23)25(30)31)28-24(21)20-5-3-4-18(2)14-20;1-16-5-4-6-18(13-16)23-19(14-26-27-22-8-3-2-7-21(22)25)15-29(28-23)20-11-9-17(10-12-20)24(30)31/h2*2-14,28H,1H3,(H,31,32)(H,33,34);3-16,27H,1-2H3,(H,30,31);2-15,27H,1H3,(H,30,31)/b2*27-13+;26-15+;26-14+
InChIKeyGAIFTVRIKFCIQV-WDVLRCTFSA-N
XLogP20.60
TPSA392.64 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001758.27
LogP ≤ 520.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[1-(4-carboxyphenyl)-4-[(E)-[(3-chloro-4-fluorophenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 132183184
3-[1-(3-Chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid
CID 157226152
3-[1-(4-Ethylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-[4-methyl-3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
CID 158883075
3-[1-(4-Tert-butylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
CID 161666194
4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172917838
4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)
CID 172939379
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 132176866
4-[1-(4-Tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
CID 157327510
Bis(3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid
CID 157546855
1-[3-[3-[1-Benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]phenyl]ethanone;3-[3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid;1-[3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]phenyl]ethanone;bis(1-[3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]phenyl]ethanone)
CID 158243596
3-[1-(2-Fluoro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2-fluoro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid);bis(4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid)
CID 159817337
1-(4-Chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3,4-difluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)indazole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid
CID 161527806

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (CID 172966035) is 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is Cc1cc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c(Cl)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1.Cc1cccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccccc2F)c1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is GAIFTVRIKFCIQV-WDVLRCTFSA-N. The full InChI is InChI=1S/C25H19ClN4O4.C25H19FN4O4.C25H22N4O2.C24H19FN4O2/c1-15-2-11-22(21(26)12-15)28-27-13-19-14-30(20-9-7-18(8-10-20)25(33)34)29-23(19)16-3-5-17(6-4-16)24(31)32;1-15-12-20(8-11-22(15)26)28-27-13-19-14-30(21-9-6-18(7-10-21)25(33)34)29-23(19)16-2-4-17(5-3-16)24(31)32;1-17-6-10-22(11-7-17)27-26-15-21-16-29(23-12-8-19(9-13-23)25(30)31)28-24(21)20-5-3-4-18(2)14-20;1-16-5-4-6-18(13-16)23-19(14-26-27-22-8-3-2-7-21(22)25)15-29(28-23)20-11-9-17(10-12-20)24(30)31/h2*2-14,28H,1H3,(H,31,32)(H,33,34);3-16,27H,1-2H3,(H,30,31);2-15,27H,1H3,(H,30,31)/b2*27-13+;26-15+;26-14+.
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 1758.27 g/mol, XLogP of 20.60, 26 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)-4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 172966035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).