4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid

C27H22N4O3 — CID 170949035

IUPAC4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C27H22N4O3/c32-26(12-13-27(33)34)31-25(21-10-11-22-24(16-21)29-15-14-28-22)17-23(30-31)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-11,14-16,25H,12-13,17H2,(H,33,34)
InChIKeyDYURDZXCDRURJQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.84
Rot. Bonds6

About 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid

4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid (PubChem CID 170949035) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
PubChem CID170949035
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C27H22N4O3/c32-26(12-13-27(33)34)31-25(21-10-11-22-24(16-21)29-15-14-28-22)17-23(30-31)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-11,14-16,25H,12-13,17H2,(H,33,34)
InChIKeyDYURDZXCDRURJQ-UHFFFAOYSA-N
XLogP4.84
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949149
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide
CID 170949106
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
1-[(3R)-5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 52791231
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid (CID 170949035) is 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2nccnc2c1.
What is the InChIKey of 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
The InChIKey is DYURDZXCDRURJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-26(12-13-27(33)34)31-25(21-10-11-22-24(16-21)29-15-14-28-22)17-23(30-31)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-11,14-16,25H,12-13,17H2,(H,33,34).
What are the key properties of 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid has a molecular weight of 450.50 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid is sourced from PubChem (CID 170949035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).