1-cyclopentyl-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245028
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(n(nc1)C1CCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)C1CCCC1
• InChI: InChI=1S/C10H14N2O2/c1-7-9(10(13)14)6-11-12(7)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,13,14)
• InChIKey: XKNSWGRCZIHPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-cyclopentyl-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609411
• PubChem SID: 164300938
• PubChem CID: 61266704

CALCULATED PROPERTIES

• Acid pKa: 3.274523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.622451
• LogD (pH = 7.4): -1.8242964
• Log P: 1.489119
• Molar Refractivity: 63.7805 cm^3
• Polarizability: 19.668367 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%