4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid

C32H21FN4O4 — CID 171342651

IUPAC4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N\N(c3ccccc3)c3ccccc3)c(-c3cc4cc(F)ccc4oc3=O)n2)cc1
InChIInChI=1S/C32H21FN4O4/c33-24-13-16-29-22(17-24)18-28(32(40)41-29)30-23(20-36(35-30)25-14-11-21(12-15-25)31(38)39)19-34-37(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-20H,(H,38,39)/b34-19-
InChIKeyHPRCSUOJCUUKCH-FZKWRIDDSA-N
MW544.54 g/mol
LogP6.66
Rot. Bonds7

About 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid

4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid (PubChem CID 171342651) has the molecular formula C32H21FN4O4 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
PubChem CID171342651
Molecular FormulaC32H21FN4O4
Molecular Weight544.54 g/mol
Exact Mass544.15
IUPAC Name4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N\N(c3ccccc3)c3ccccc3)c(-c3cc4cc(F)ccc4oc3=O)n2)cc1
InChIInChI=1S/C32H21FN4O4/c33-24-13-16-29-22(17-24)18-28(32(40)41-29)30-23(20-36(35-30)25-14-11-21(12-15-25)31(38)39)19-34-37(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-20H,(H,38,39)/b34-19-
InChIKeyHPRCSUOJCUUKCH-FZKWRIDDSA-N
XLogP6.66
TPSA100.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976991
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
4-[8-[[3-(4-Ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848173
4-[2-Oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68092994
3-{[3-acetyl-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2H-chromen-2-one
CID 1214581
4-({3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acryloyl}amino)benzoic acid
CID 2173003
3-(6-Hydroxy-2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
CID 2319222
4-({[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360916
(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 75408739

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid (CID 171342651) is 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(/C=N\N(c3ccccc3)c3ccccc3)c(-c3cc4cc(F)ccc4oc3=O)n2)cc1.
What is the InChIKey of 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The InChIKey is HPRCSUOJCUUKCH-FZKWRIDDSA-N. The full InChI is InChI=1S/C32H21FN4O4/c33-24-13-16-29-22(17-24)18-28(32(40)41-29)30-23(20-36(35-30)25-14-11-21(12-15-25)31(38)39)19-34-37(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-20H,(H,38,39)/b34-19-.
What are the key properties of 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 544.54 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 171342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).