4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C30H26ClN3O4 — CID 3129492

IUPAC4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccccc1C1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)CCC(=O)O
InChIInChI=1S/C30H26ClN3O4/c1-18-29(30(19-8-4-3-5-9-19)22-16-20(31)12-13-23(22)32-18)24-17-25(21-10-6-7-11-26(21)38-2)34(33-24)27(35)14-15-28(36)37/h3-13,16,25H,14-15,17H2,1-2H3,(H,36,37)
InChIKeyCLBYCELYYKXIQT-UHFFFAOYSA-N
MW528.01 g/mol
LogP6.41
Rot. Bonds7

About 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3129492) has the molecular formula C30H26ClN3O4 and a molecular weight of 528.01 g/mol. Its IUPAC name is 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3129492
Molecular FormulaC30H26ClN3O4
Molecular Weight528.01 g/mol
Exact Mass527.16
IUPAC Name4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccccc1C1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)CCC(=O)O
InChIInChI=1S/C30H26ClN3O4/c1-18-29(30(19-8-4-3-5-9-19)22-16-20(31)12-13-23(22)32-18)24-17-25(21-10-6-7-11-26(21)38-2)34(33-24)27(35)14-15-28(36)37/h3-13,16,25H,14-15,17H2,1-2H3,(H,36,37)
InChIKeyCLBYCELYYKXIQT-UHFFFAOYSA-N
XLogP6.41
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40916523
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
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
4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 52509558
[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
4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71668528
4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 85033468
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-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691266
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3129492) is 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccccc1C1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is CLBYCELYYKXIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4/c1-18-29(30(19-8-4-3-5-9-19)22-16-20(31)12-13-23(22)32-18)24-17-25(21-10-6-7-11-26(21)38-2)34(33-24)27(35)14-15-28(36)37/h3-13,16,25H,14-15,17H2,1-2H3,(H,36,37).
What are the key properties of 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 528.01 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3129492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).