1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

C31H25ClN4O3 — CID 42662908

About 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 42662908) has the molecular formula C31H25ClN4O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
• PubChem CID: 42662908
• Molecular Formula: C31H25ClN4O3
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
• SMILES: O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H25ClN4O3/c32-25-13-17-26(18-14-25)35-30(21-29(34-35)24-11-15-27(16-12-24)36(38)39)31(37)33-20-19-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18,21,28H,19-20H2,(H,33,37)
• InChIKey: SHMMQAZJIIJLBJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (CID 42662908) is 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

The InChIKey is SHMMQAZJIIJLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O3/c32-25-13-17-26(18-14-25)35-30(21-29(34-35)24-11-15-27(16-12-24)36(38)39)31(37)33-20-19-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18,21,28H,19-20H2,(H,33,37).

What are the key properties of 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42662908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).