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

• ChemBase ID: 283873
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(n(ncc1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnn1C1CCCC1
• InChI: InChI=1S/C9H12N2O2/c12-9(13)8-5-6-10-11(8)7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)
• InChIKey: RCESRIZDABALBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopentylpyrazole-3-carboxylic acid
• Synonyms: 1-cyclopentyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805235
• PubChem SID: 180669404
• PubChem CID: 19616724

CALCULATED PROPERTIES

• Acid pKa: 3.4790258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68155444
• LogD (pH = 7.4): -2.0490775
• Log P: 1.3333918
• Molar Refractivity: 58.5083 cm^3
• Polarizability: 17.915836 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%