4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid

C17H14N2O3 — CID 3067328

IUPAC4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-n2cc3ccccc3n2)cc1
InChIInChI=1S/C17H14N2O3/c20-16(9-10-17(21)22)12-5-7-14(8-6-12)19-11-13-3-1-2-4-15(13)18-19/h1-8,11H,9-10H2,(H,21,22)
InChIKeyQFQYOGZRSSOJCN-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.07
Rot. Bonds5

About 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid

4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid (PubChem CID 3067328) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid
PubChem CID3067328
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-n2cc3ccccc3n2)cc1
InChIInChI=1S/C17H14N2O3/c20-16(9-10-17(21)22)12-5-7-14(8-6-12)19-11-13-3-1-2-4-15(13)18-19/h1-8,11H,9-10H2,(H,21,22)
InChIKeyQFQYOGZRSSOJCN-UHFFFAOYSA-N
XLogP3.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-indazol-2-ylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid (CID 3067328) is 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(-n2cc3ccccc3n2)cc1.
What is the InChIKey of 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid?
The InChIKey is QFQYOGZRSSOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16(9-10-17(21)22)12-5-7-14(8-6-12)19-11-13-3-1-2-4-15(13)18-19/h1-8,11H,9-10H2,(H,21,22).
What are the key properties of 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid?
4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 3067328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).