5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 53534
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C8H10N2O2/c1-4-6(8(11)12)7(10-9-4)5-2-3-5/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
• InChIKey: QQFIMTQDCFPQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-5-methyl-2H-pyrazole-4-carboxylic acid
• Synonyms: 5-Cyclopropyl-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06823674; MFCD19105179
• PubChem SID: 162058297
• PubChem CID: 22308517

CALCULATED PROPERTIES

• Molar Refractivity: 43.9362 cm^3
• Polarizability: 16.01356 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5073178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5693436
• LogD (pH = 7.4): -2.7517843
• Log P: 0.24553245

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false