4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C23H22N4O4 — CID 42650303

IUPAC4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc4nccnc4c3)C2)cc1
InChIInChI=1S/C23H22N4O4/c1-2-31-17-6-3-15(4-7-17)19-14-21(27(26-19)22(28)9-10-23(29)30)16-5-8-18-20(13-16)25-12-11-24-18/h3-8,11-13,21H,2,9-10,14H2,1H3,(H,29,30)
InChIKeyOHXYBXAZDMIFHN-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.57
Rot. Bonds7

About 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 42650303) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID42650303
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc4nccnc4c3)C2)cc1
InChIInChI=1S/C23H22N4O4/c1-2-31-17-6-3-15(4-7-17)19-14-21(27(26-19)22(28)9-10-23(29)30)16-5-8-18-20(13-16)25-12-11-24-18/h3-8,11-13,21H,2,9-10,14H2,1H3,(H,29,30)
InChIKeyOHXYBXAZDMIFHN-UHFFFAOYSA-N
XLogP3.57
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic 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-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
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-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949149
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996
methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal
CID 170949051
1-[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 42108887
N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide
CID 170949106
1-[5-(4-methylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42650673

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 42650303) is 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc4nccnc4c3)C2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is OHXYBXAZDMIFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-31-17-6-3-15(4-7-17)19-14-21(27(26-19)22(28)9-10-23(29)30)16-5-8-18-20(13-16)25-12-11-24-18/h3-8,11-13,21H,2,9-10,14H2,1H3,(H,29,30).
What are the key properties of 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 42650303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).