4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C29H25N3O4 — CID 156591641

IUPAC4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCC1=CC2C(=NC(=O)C(C3=NN(C(=O)CCC(=O)O)C(c4ccccc4)C3)=C2c2ccccc2)C=C1
InChIInChI=1S/C29H25N3O4/c1-18-12-13-22-21(16-18)27(20-10-6-3-7-11-20)28(29(36)30-22)23-17-24(19-8-4-2-5-9-19)32(31-23)25(33)14-15-26(34)35/h2-13,16,21,24H,14-15,17H2,1H3,(H,34,35)
InChIKeyYWVGEESGVQBUPW-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.75
Rot. Bonds6

About 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 156591641) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID156591641
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCC1=CC2C(=NC(=O)C(C3=NN(C(=O)CCC(=O)O)C(c4ccccc4)C3)=C2c2ccccc2)C=C1
InChIInChI=1S/C29H25N3O4/c1-18-12-13-22-21(16-18)27(20-10-6-3-7-11-20)28(29(36)30-22)23-17-24(19-8-4-2-5-9-19)32(31-23)25(33)14-15-26(34)35/h2-13,16,21,24H,14-15,17H2,1H3,(H,34,35)
InChIKeyYWVGEESGVQBUPW-UHFFFAOYSA-N
XLogP4.75
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156589959
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one
CID 156589892
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 52509558
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96543050
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 156591641) is 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CC1=CC2C(=NC(=O)C(C3=NN(C(=O)CCC(=O)O)C(c4ccccc4)C3)=C2c2ccccc2)C=C1.
What is the InChIKey of 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is YWVGEESGVQBUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-18-12-13-22-21(16-18)27(20-10-6-3-7-11-20)28(29(36)30-22)23-17-24(19-8-4-2-5-9-19)32(31-23)25(33)14-15-26(34)35/h2-13,16,21,24H,14-15,17H2,1H3,(H,34,35).
What are the key properties of 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 479.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 156591641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).