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

C28H24BrN3O4 — CID 136747863

IUPAC3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(C)=O)c(OC)c1
InChIInChI=1S/C28H24BrN3O4/c1-16(33)32-24(20-11-10-19(35-2)14-25(20)36-3)15-23(31-32)27-26(17-7-5-4-6-8-17)21-13-18(29)9-12-22(21)30-28(27)34/h4-14,24H,15H2,1-3H3,(H,30,34)/t24-/m1/s1
InChIKeyHCXOKYYQORVZPA-XMMPIXPASA-N
MW546.42 g/mol
LogP5.67
Rot. Bonds5

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

3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (PubChem CID 136747863) has the molecular formula C28H24BrN3O4 and a molecular weight of 546.42 g/mol. Its IUPAC name is 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
PubChem CID136747863
Molecular FormulaC28H24BrN3O4
Molecular Weight546.42 g/mol
Exact Mass545.10
IUPAC Name3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(C)=O)c(OC)c1
InChIInChI=1S/C28H24BrN3O4/c1-16(33)32-24(20-11-10-19(35-2)14-25(20)36-3)15-23(31-32)27-26(17-7-5-4-6-8-17)21-13-18(29)9-12-22(21)30-28(27)34/h4-14,24H,15H2,1-3H3,(H,30,34)/t24-/m1/s1
InChIKeyHCXOKYYQORVZPA-XMMPIXPASA-N
XLogP5.67
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136817061
3-[(3R)-2-acetyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136743261
3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
CID 136718608
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
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-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 137083554
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
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1387742
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932
3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 3093842
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
6-bromo-3-[2-(4-methoxybenzoyl)-3-(2-phenylethenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 4029056

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (CID 136747863) is 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(C)=O)c(OC)c1.
What is the InChIKey of 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The InChIKey is HCXOKYYQORVZPA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24BrN3O4/c1-16(33)32-24(20-11-10-19(35-2)14-25(20)36-3)15-23(31-32)27-26(17-7-5-4-6-8-17)21-13-18(29)9-12-22(21)30-28(27)34/h4-14,24H,15H2,1-3H3,(H,30,34)/t24-/m1/s1.
What are the key properties of 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one has a molecular weight of 546.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136747863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).