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

C27H21BrClN3O3 — CID 136718608

IUPAC3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
SMILESCOc1cccc([C@H]2CC(c3c(-c4cccc(Cl)c4)c4cc(Br)ccc4[nH]c3=O)=NN2C(C)=O)c1
InChIInChI=1S/C27H21BrClN3O3/c1-15(33)32-24(16-5-4-8-20(12-16)35-2)14-23(31-32)26-25(17-6-3-7-19(29)11-17)21-13-18(28)9-10-22(21)30-27(26)34/h3-13,24H,14H2,1-2H3,(H,30,34)/t24-/m1/s1
InChIKeyQEMGZNJYLBJVFZ-XMMPIXPASA-N
MW550.84 g/mol
LogP6.32
Rot. Bonds4

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

3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one (PubChem CID 136718608) has the molecular formula C27H21BrClN3O3 and a molecular weight of 550.84 g/mol. Its IUPAC name is 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
PubChem CID136718608
Molecular FormulaC27H21BrClN3O3
Molecular Weight550.84 g/mol
Exact Mass549.05
IUPAC Name3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
SMILESCOc1cccc([C@H]2CC(c3c(-c4cccc(Cl)c4)c4cc(Br)ccc4[nH]c3=O)=NN2C(C)=O)c1
InChIInChI=1S/C27H21BrClN3O3/c1-15(33)32-24(16-5-4-8-20(12-16)35-2)14-23(31-32)26-25(17-6-3-7-19(29)11-17)21-13-18(28)9-10-22(21)30-27(26)34/h3-13,24H,14H2,1-2H3,(H,30,34)/t24-/m1/s1
InChIKeyQEMGZNJYLBJVFZ-XMMPIXPASA-N
XLogP6.32
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 136747863
3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718568
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide
CID 136718572
5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 136799865
3-[(3S)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136817061
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
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
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695761
4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136927376

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one?
The IUPAC name of 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one (CID 136718608) is 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one?
The canonical SMILES for 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one is COc1cccc([C@H]2CC(c3c(-c4cccc(Cl)c4)c4cc(Br)ccc4[nH]c3=O)=NN2C(C)=O)c1.
What is the InChIKey of 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one?
The InChIKey is QEMGZNJYLBJVFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21BrClN3O3/c1-15(33)32-24(16-5-4-8-20(12-16)35-2)14-23(31-32)26-25(17-6-3-7-19(29)11-17)21-13-18(28)9-10-22(21)30-27(26)34/h3-13,24H,14H2,1-2H3,(H,30,34)/t24-/m1/s1.
What are the key properties of 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one?
3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one has a molecular weight of 550.84 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one is sourced from PubChem (CID 136718608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).