1-cyclopentyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283875
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1c(ccn1C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)C1CCCC1
• InChI: InChI=1S/C9H12N2O2/c12-9(13)8-5-6-11(10-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)
• InChIKey: WNGBMCKWXJZZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopentylpyrazole-3-carboxylic acid
• Synonyms: 1-cyclopentyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805221
• PubChem SID: 180669406
• PubChem CID: 19616725

CALCULATED PROPERTIES

• Acid pKa: 3.1715353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5056364
• LogD (pH = 7.4): -1.6512334
• Log P: 1.799241
• Molar Refractivity: 58.2588 cm^3
• Polarizability: 17.919205 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%