4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C29H25N3O3 — CID 52509558

IUPAC4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C29H25N3O3/c1-19-28(29(21-12-6-3-7-13-21)22-14-8-9-15-23(22)30-19)24-18-25(20-10-4-2-5-11-20)32(31-24)26(33)16-17-27(34)35/h2-15,25H,16-18H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyWHYAFMXMYDTGGN-VWLOTQADSA-N
MW463.54 g/mol
LogP5.75
Rot. Bonds6

About 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 52509558) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID52509558
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C29H25N3O3/c1-19-28(29(21-12-6-3-7-13-21)22-14-8-9-15-23(22)30-19)24-18-25(20-10-4-2-5-11-20)32(31-24)26(33)16-17-27(34)35/h2-15,25H,16-18H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyWHYAFMXMYDTGGN-VWLOTQADSA-N
XLogP5.75
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52509545
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
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-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129492
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3102931
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
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 52509558) is 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1nc2ccccc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccccc2)C1.
What is the InChIKey of 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is WHYAFMXMYDTGGN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-19-28(29(21-12-6-3-7-13-21)22-14-8-9-15-23(22)30-19)24-18-25(20-10-4-2-5-11-20)32(31-24)26(33)16-17-27(34)35/h2-15,25H,16-18H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 463.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 52509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).