6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C32H23BrFN3O3 — CID 137083554

IUPAC6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H23BrFN3O3/c1-40-24-14-9-19(10-15-24)28-18-27(36-37(28)32(39)21-7-12-23(34)13-8-21)30-29(20-5-3-2-4-6-20)25-17-22(33)11-16-26(25)35-31(30)38/h2-17,28H,18H2,1H3,(H,35,38)/t28-/m1/s1
InChIKeyNWHVRTSHZFUZFP-MUUNZHRXSA-N
MW596.46 g/mol
LogP7.10
Rot. Bonds5

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

6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 137083554) has the molecular formula C32H23BrFN3O3 and a molecular weight of 596.46 g/mol. Its IUPAC name is 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID137083554
Molecular FormulaC32H23BrFN3O3
Molecular Weight596.46 g/mol
Exact Mass595.09
IUPAC Name6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H23BrFN3O3/c1-40-24-14-9-19(10-15-24)28-18-27(36-37(28)32(39)21-7-12-23(34)13-8-21)30-29(20-5-3-2-4-6-20)25-17-22(33)11-16-26(25)35-31(30)38/h2-17,28H,18H2,1H3,(H,35,38)/t28-/m1/s1
InChIKeyNWHVRTSHZFUZFP-MUUNZHRXSA-N
XLogP7.10
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.46
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627134
6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690071
6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 4029056
6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690081
6-bromo-4-phenyl-3-[3-phenyl-2-(pyridine-3-carbonyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 3093871
3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136817031
3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 136747863
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 137084948
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136699171

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 137083554) is 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is NWHVRTSHZFUZFP-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H23BrFN3O3/c1-40-24-14-9-19(10-15-24)28-18-27(36-37(28)32(39)21-7-12-23(34)13-8-21)30-29(20-5-3-2-4-6-20)25-17-22(33)11-16-26(25)35-31(30)38/h2-17,28H,18H2,1H3,(H,35,38)/t28-/m1/s1.
What are the key properties of 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 596.46 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 137083554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).