4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid

C30H21N3O4 — CID 45267028

IUPAC4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H21N3O4/c34-28(21-12-6-2-7-13-21)25-26(29(35)31-23-18-16-22(17-19-23)30(36)37)32-33(24-14-8-3-9-15-24)27(25)20-10-4-1-5-11-20/h1-19H,(H,31,35)(H,36,37)
InChIKeyBJRPFQTWNASCQG-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.72
Rot. Bonds7

About 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid

4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 45267028) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid
PubChem CID45267028
Molecular FormulaC30H21N3O4
Molecular Weight487.52 g/mol
Exact Mass487.15
IUPAC Name4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H21N3O4/c34-28(21-12-6-2-7-13-21)25-26(29(35)31-23-18-16-22(17-19-23)30(36)37)32-33(24-14-8-3-9-15-24)27(25)20-10-4-1-5-11-20/h1-19H,(H,31,35)(H,36,37)
InChIKeyBJRPFQTWNASCQG-UHFFFAOYSA-N
XLogP5.72
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid (CID 45267028) is 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is BJRPFQTWNASCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4/c34-28(21-12-6-2-7-13-21)25-26(29(35)31-23-18-16-22(17-19-23)30(36)37)32-33(24-14-8-3-9-15-24)27(25)20-10-4-1-5-11-20/h1-19H,(H,31,35)(H,36,37).
What are the key properties of 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid?
4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 487.52 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 45267028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).