1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 308404
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C1(C(=O)O)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C8H10N2O2/c11-7(12)8(2-3-8)6-10-5-1-4-9-10/h1,4-5H,2-3,6H2,(H,11,12)
• InChIKey: PAWQPEDNWKHQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1210358-54-5
• MDL Number: MFCD12198438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8455138
• LogD (pH = 7.4): -2.4572775
• Log P: 0.6532974
• Molar Refractivity: 53.0187 cm^3
• Polarizability: 16.180937 Å^3
• Polar Surface Area: 55.12 Å^2