4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C30H27N3O4 — CID 136695098

IUPAC4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H27N3O4/c1-18-11-13-20(14-12-18)28-22-9-5-6-10-23(22)31-30(37)29(28)24-17-25(21-8-4-3-7-19(21)2)33(32-24)26(34)15-16-27(35)36/h3-14,25H,15-17H2,1-2H3,(H,31,37)(H,35,36)/t25-/m0/s1
InChIKeyBUGWAQMZAYMXFD-VWLOTQADSA-N
MW493.56 g/mol
LogP5.35
Rot. Bonds6

About 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 136695098) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID136695098
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H27N3O4/c1-18-11-13-20(14-12-18)28-22-9-5-6-10-23(22)31-30(37)29(28)24-17-25(21-8-4-3-7-19(21)2)33(32-24)26(34)15-16-27(35)36/h3-14,25H,15-17H2,1-2H3,(H,31,37)(H,35,36)/t25-/m0/s1
InChIKeyBUGWAQMZAYMXFD-VWLOTQADSA-N
XLogP5.35
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 155554669
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592
4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 137131893
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136877388
4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695760
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 136915128
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7392414
3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
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
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 136695098) is 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is BUGWAQMZAYMXFD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-18-11-13-20(14-12-18)28-22-9-5-6-10-23(22)31-30(37)29(28)24-17-25(21-8-4-3-7-19(21)2)33(32-24)26(34)15-16-27(35)36/h3-14,25H,15-17H2,1-2H3,(H,31,37)(H,35,36)/t25-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 493.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 136695098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).