2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 264098
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C1(C(C1)C(=O)O)c1cn(nc1)C
• Canonical SMILES: OC(=O)C1CC1c1cnn(c1)C
• InChI: InChI=1S/C8H10N2O2/c1-10-4-5(3-9-10)6-2-7(6)8(11)12/h3-4,6-7H,2H2,1H3,(H,11,12)
• InChIKey: BLAROOKLCXZXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068283
• PubChem SID: 164320008
• PubChem CID: 43810310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1704535
• LogD (pH = 7.4): -2.7918887
• Log P: 0.40513363
• Molar Refractivity: 53.5899 cm^3
• Polarizability: 16.10312 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.941314

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.167

Product Information

• Purity: 95%