5-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 258379
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c(n(nc1)C)CC)C(=O)O
• Canonical SMILES: CCc1n(C)ncc1C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-3-6-5(7(10)11)4-8-9(6)2/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: ODCIFLVGQRRDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-methylpyrazole-4-carboxylic acid
• Synonyms: 5-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08700652
• PubChem SID: 164314289
• PubChem CID: 23005672

CALCULATED PROPERTIES

• Acid pKa: 3.2713864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4584852
• LogD (pH = 7.4): -2.6572535
• Log P: 0.6544262
• Molar Refractivity: 51.8913 cm^3
• Polarizability: 14.897371 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%