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

• ChemBase ID: 244491
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(n(nc1)C(CC)C)C1CC1)C(=O)O
• Canonical SMILES: CCC(n1ncc(c1C1CC1)C(=O)O)C
• InChI: InChI=1S/C11H16N2O2/c1-3-7(2)13-10(8-4-5-8)9(6-12-13)11(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)
• InChIKey: AQLPNAWLKPYKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-(sec-butyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(butan-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609726
• PubChem SID: 164300401
• PubChem CID: 61272653

CALCULATED PROPERTIES

• Acid pKa: 3.4475234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07846712
• LogD (pH = 7.4): -1.4164896
• Log P: 1.9779248
• Molar Refractivity: 68.2521 cm^3
• Polarizability: 21.498848 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%