4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid

C30H22N4O4 — CID 45267879

IUPAC4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1
InChIInChI=1S/C30H22N4O4/c35-29(31-23-18-16-22(17-19-23)30(36)37)27-25(26(33-38)20-10-4-1-5-11-20)28(21-12-6-2-7-13-21)34(32-27)24-14-8-3-9-15-24/h1-19,38H,(H,31,35)(H,36,37)/b33-26+
InChIKeyZGVNPEOIYOFBEV-MHTZHOPKSA-N
MW502.53 g/mol
LogP5.72
Rot. Bonds7

About 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid

4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid (PubChem CID 45267879) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid
PubChem CID45267879
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1
InChIInChI=1S/C30H22N4O4/c35-29(31-23-18-16-22(17-19-23)30(36)37)27-25(26(33-38)20-10-4-1-5-11-20)28(21-12-6-2-7-13-21)34(32-27)24-14-8-3-9-15-24/h1-19,38H,(H,31,35)(H,36,37)/b33-26+
InChIKeyZGVNPEOIYOFBEV-MHTZHOPKSA-N
XLogP5.72
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid (CID 45267879) is 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1.
What is the InChIKey of 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid?
The InChIKey is ZGVNPEOIYOFBEV-MHTZHOPKSA-N. The full InChI is InChI=1S/C30H22N4O4/c35-29(31-23-18-16-22(17-19-23)30(36)37)27-25(26(33-38)20-10-4-1-5-11-20)28(21-12-6-2-7-13-21)34(32-27)24-14-8-3-9-15-24/h1-19,38H,(H,31,35)(H,36,37)/b33-26+.
What are the key properties of 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid?
4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 45267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).