1H-pyrazole-4-carboxylic acid hydrate

• ChemBase ID: 262866
• Molecular Formular: C4H6N2O3
• Molecular Mass: 130.10204
• Monoisotopic Mass: 130.03784206
• SMILES: c1(C(=O)O)c[nH]nc1.O
• Canonical SMILES: OC(=O)c1c[nH]nc1.O
• InChI: InChI=1S/C4H4N2O2.H2O/c7-4(8)3-1-5-6-2-3;/h1-2H,(H,5,6)(H,7,8);1H2
• InChIKey: WUUWXOMALOZKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-carboxylic acid hydrate
• IUPAC Traditional name: 1H-pyrazole-4-carboxylic acid hydrate
• Synonyms: 1H-pyrazole-4-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD13195899
• PubChem SID: 164318776
• PubChem CID: 45792177

CALCULATED PROPERTIES

• Acid pKa: 3.4341729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1283627
• LogD (pH = 7.4): -3.4613287
• Log P: -0.06498729
• Molar Refractivity: 27.0016 cm^3
• Polarizability: 9.598587 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.538

Product Information

• Purity: 95%