6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C31H20BrClN4O4 — CID 3123195

About 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3123195) has the molecular formula C31H20BrClN4O4 and a molecular weight of 627.88 g/mol. Its IUPAC name is 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 3123195
• Molecular Formula: C31H20BrClN4O4
• Molecular Weight: 627.88 g/mol
• Exact Mass: 626.04
• IUPAC Name: 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• SMILES: O=C(c1ccccc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H20BrClN4O4/c32-20-13-14-25-23(16-20)28(18-7-2-1-3-8-18)29(30(38)34-25)26-17-27(19-9-6-10-21(15-19)37(40)41)36(35-26)31(39)22-11-4-5-12-24(22)33/h1-16,27H,17H2,(H,34,38)
• InChIKey: YYQYWLHJQBGYRV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 108.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.88
LogP ≤ 5	7.51
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 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 3123195) is 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is O=C(c1ccccc1Cl)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The InChIKey is YYQYWLHJQBGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClN4O4/c32-20-13-14-25-23(16-20)28(18-7-2-1-3-8-18)29(30(38)34-25)26-17-27(19-9-6-10-21(15-19)37(40)41)36(35-26)31(39)22-11-4-5-12-24(22)33/h1-16,27H,17H2,(H,34,38).

What are the key properties of 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 627.88 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[2-(2-chlorobenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3123195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).