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

C30H21BrN4O2 — CID 3093871

IUPAC6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESO=C(c1cccnc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccccc1
InChIInChI=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)
InChIKeyHXVQHOVDSWSQJD-UHFFFAOYSA-N
MW549.43 g/mol
LogP6.34
Rot. Bonds4

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 Name6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
PubChem CID3093871
Molecular FormulaC30H21BrN4O2
Molecular Weight549.43 g/mol
Exact Mass548.08
IUPAC Name6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESO=C(c1cccnc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccccc1
InChIInChI=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)
InChIKeyHXVQHOVDSWSQJD-UHFFFAOYSA-N
XLogP6.34
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).