3-ethyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 60362
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(cc(n1)CC)C(=O)O
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-4-3-5(6(9)10)8-7-4/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: WCQYJWRMYFJLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H-pyrazole-5-carboxylic acid; 5-ethyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethyl-2H-pyrazole-3-carboxylic acid; 5-ethyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-Ethyl-1H-pyrazole-5-carboxylic acid; 5-ethyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 4027-59-2
• MDL Number: MFCD08277224; MFCD06742804
• PubChem SID: 162026103
• PubChem CID: 4913402

CALCULATED PROPERTIES

• Acid pKa: 3.1797345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3108519
• LogD (pH = 7.4): -2.6901855
• Log P: 0.53118694
• Molar Refractivity: 36.0975 cm^3
• Polarizability: 13.151676 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.336

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%