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

• ChemBase ID: 17188
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C2CC2)cc(n(n1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)C1CC1
• InChI: InChI=1S/C8H10N2O2/c1-10-7(8(11)12)4-6(9-10)5-2-3-5/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: WAVQQDWWBUEGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-2-methylpyrazole-3-carboxylic acid
• Synonyms: 5-Cyclopropyl-2-methyl-2H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 957500-07-1
• MDL Number: MFCD07186420
• PubChem SID: 160980495
• PubChem CID: 3159656

CALCULATED PROPERTIES

• Acid pKa: 3.3037875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.313301
• LogD (pH = 7.4): -2.5406613
• Log P: 0.8898563
• Molar Refractivity: 54.0858 cm^3
• Polarizability: 16.013493 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false