1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 18609
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(nn(c1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-4-10-6(3)7(8(11)12)5(2)9-10/h4H2,1-3H3,(H,11,12)
• InChIKey: UFMMFQJSODNLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 108444-24-2
• MDL Number: MFCD03419332
• PubChem SID: 160981916
• PubChem CID: 1133641

CALCULATED PROPERTIES

• Acid pKa: 1.9934934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6915128
• LogD (pH = 7.4): -2.7246325
• Log P: 0.2029946
• Molar Refractivity: 56.7074 cm^3
• Polarizability: 16.647385 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 0.415
• Hydrophobicity(logP): 0.728

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%