5-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245247
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(n(nc1)C(C)C)C1CC1)C(=O)O
• Canonical SMILES: CC(n1ncc(c1C1CC1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-6(2)12-9(7-3-4-7)8(5-11-12)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: KQMAYQYUXRQMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-isopropylpyrazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609243
• PubChem SID: 164301157
• PubChem CID: 21097340

CALCULATED PROPERTIES

• Acid pKa: 3.4476233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6009657
• LogD (pH = 7.4): -1.9390051
• Log P: 1.4554024
• Molar Refractivity: 63.7281 cm^3
• Polarizability: 19.667288 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%