1-phenylpyrazole-3,4-dicarboxylic acid

C11H8N2O4 — CID 827520

IUPAC1-phenylpyrazole-3,4-dicarboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C11H8N2O4/c14-10(15)8-6-13(12-9(8)11(16)17)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)
InChIKeyVTBVTVPRJWLQBA-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.27
Rot. Bonds3

About 1-phenylpyrazole-3,4-dicarboxylic acid

1-phenylpyrazole-3,4-dicarboxylic acid (PubChem CID 827520) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-phenylpyrazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-phenylpyrazole-3,4-dicarboxylic acid
PubChem CID827520
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name1-phenylpyrazole-3,4-dicarboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C11H8N2O4/c14-10(15)8-6-13(12-9(8)11(16)17)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)
InChIKeyVTBVTVPRJWLQBA-UHFFFAOYSA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-phenylpyrazole-3,4-dicarboxylic 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 1-phenylpyrazole-3,4-dicarboxylic acid?
The IUPAC name of 1-phenylpyrazole-3,4-dicarboxylic acid (CID 827520) is 1-phenylpyrazole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-phenylpyrazole-3,4-dicarboxylic acid?
The canonical SMILES for 1-phenylpyrazole-3,4-dicarboxylic acid is O=C(O)c1cn(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 1-phenylpyrazole-3,4-dicarboxylic acid?
The InChIKey is VTBVTVPRJWLQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-10(15)8-6-13(12-9(8)11(16)17)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17).
What are the key properties of 1-phenylpyrazole-3,4-dicarboxylic acid?
1-phenylpyrazole-3,4-dicarboxylic acid has a molecular weight of 232.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrazole-3,4-dicarboxylic acid is sourced from PubChem (CID 827520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).