1-tert-butyl-3-cyclopropyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 258820
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(n(nc(c1)C1CC1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C(C)(C)C)C1CC1
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)13-9(10(14)15)6-8(12-13)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: JXKYWJDTUICMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-cyclopropyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid
• Synonyms: 1-tert-butyl-3-cyclopropyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11857871
• PubChem SID: 164314730
• PubChem CID: 39870787

CALCULATED PROPERTIES

• Acid pKa: 3.2923229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2662083
• LogD (pH = 7.4): -1.4881752
• Log P: 1.943816
• Molar Refractivity: 67.8914 cm^3
• Polarizability: 21.499336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.352

Product Information

• Purity: 95%