1-ethenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124092
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cn(nc1)C=C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1)C=C
• InChI: InChI=1S/C6H6N2O2/c1-2-8-4-5(3-7-8)6(9)10/h2-4H,1H2,(H,9,10)
• InChIKey: NALOXIKNICPHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethenylpyrazole-4-carboxylic acid
• Synonyms: 1-vinyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 905307-07-5
• MDL Number: MFCD12198429
• PubChem SID: 162218445
• PubChem CID: 37134530

CALCULATED PROPERTIES

• Acid pKa: 3.4175088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5104675
• LogD (pH = 7.4): -2.8358698
• Log P: 0.5633632
• Molar Refractivity: 45.9098 cm^3
• Polarizability: 13.042168 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true