1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C27H21Cl2N3O — CID 40916523

IUPAC1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C27H21Cl2N3O/c1-16-26(24-15-25(32(31-24)17(2)33)20-10-6-7-11-22(20)29)27(18-8-4-3-5-9-18)21-14-19(28)12-13-23(21)30-16/h3-14,25H,15H2,1-2H3/t25-/m0/s1
InChIKeyLLRDSJXAMRRIRO-VWLOTQADSA-N
MW474.39 g/mol
LogP7.21
Rot. Bonds3

About 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40916523) has the molecular formula C27H21Cl2N3O and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40916523
Molecular FormulaC27H21Cl2N3O
Molecular Weight474.39 g/mol
Exact Mass473.11
IUPAC Name1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C27H21Cl2N3O/c1-16-26(24-15-25(32(31-24)17(2)33)20-10-6-7-11-22(20)29)27(18-8-4-3-5-9-18)21-14-19(28)12-13-23(21)30-16/h3-14,25H,15H2,1-2H3/t25-/m0/s1
InChIKeyLLRDSJXAMRRIRO-VWLOTQADSA-N
XLogP7.21
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129492
[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3102931
(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 98310459
3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
1-[3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 75457420
1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 97309650
1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52509545
3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 135877299
1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97352504
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
CID 136798764
3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
CID 40804375

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 40916523) is 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1Cl.
What is the InChIKey of 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LLRDSJXAMRRIRO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21Cl2N3O/c1-16-26(24-15-25(32(31-24)17(2)33)20-10-6-7-11-22(20)29)27(18-8-4-3-5-9-18)21-14-19(28)12-13-23(21)30-16/h3-14,25H,15H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 474.39 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40916523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).