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

• ChemBase ID: 245567
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(n(nc1)CC(C)C)C1CC1)C(=O)O
• Canonical SMILES: CC(Cn1ncc(c1C1CC1)C(=O)O)C
• InChI: InChI=1S/C11H16N2O2/c1-7(2)6-13-10(8-3-4-8)9(5-12-13)11(14)15/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: VFNMMVCYCODIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11185522
• PubChem SID: 164301477
• PubChem CID: 43145812

CALCULATED PROPERTIES

• Acid pKa: 3.448735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1297157
• LogD (pH = 7.4): -1.4679911
• Log P: 1.9263226
• Molar Refractivity: 68.3049 cm^3
• Polarizability: 21.498991 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%