3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H23ClN6O4 — CID 3291223

About 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3291223) has the molecular formula C28H23ClN6O4 and a molecular weight of 542.98 g/mol. Its IUPAC name is 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 3291223
• Molecular Formula: C28H23ClN6O4
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.15
• IUPAC Name: 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(c1cc(-c2ccccc2Cl)nn1-c1cccc([N+](=O)[O-])c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C28H23ClN6O4/c29-22-9-2-1-8-21(22)24-17-26(34(31-24)19-6-5-7-20(16-19)35(38)39)27(36)32-14-12-18(13-15-32)33-25-11-4-3-10-23(25)30-28(33)37/h1-11,16-18H,12-15H2,(H,30,37)
• InChIKey: QPWVJYYRVAHHCS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 119.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3291223) is 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1cc(-c2ccccc2Cl)nn1-c1cccc([N+](=O)[O-])c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is QPWVJYYRVAHHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4/c29-22-9-2-1-8-21(22)24-17-26(34(31-24)19-6-5-7-20(16-19)35(38)39)27(36)32-14-12-18(13-15-32)33-25-11-4-3-10-23(25)30-28(33)37/h1-11,16-18H,12-15H2,(H,30,37).

What are the key properties of 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 542.98 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).