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

• ChemBase ID: 265942
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(n(nc1)C)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C1CC1)C
• InChI: InChI=1S/C8H10N2O2/c1-10-7(5-2-3-5)6(4-9-10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: ZVXUKCIXTVRSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11118807
• PubChem SID: 164321852
• PubChem CID: 29049288

CALCULATED PROPERTIES

• Acid pKa: 3.4503186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3736001
• LogD (pH = 7.4): -2.7121747
• Log P: 0.6820194
• Molar Refractivity: 54.5607 cm^3
• Polarizability: 16.012886 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%