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

C30H21BrN4O2 — CID 3093871

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

6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 3093871) has the molecular formula C30H21BrN4O2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
• PubChem CID: 3093871
• Molecular Formula: C30H21BrN4O2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 548.08
• IUPAC Name: 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
• SMILES: O=C(c1cccnc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccccc1
• InChI: InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36)
• InChIKey: HXVQHOVDSWSQJD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 78.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?

The IUPAC name of 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 3093871) is 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

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

The canonical SMILES for 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is O=C(c1cccnc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccccc1.

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

The InChIKey is HXVQHOVDSWSQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36).

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

6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 549.43 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 3093871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).