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

• ChemBase ID: 283469
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(n(nc(c1)N)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C1CCCC1)N
• InChI: InChI=1S/C9H13N3O2/c10-8-5-7(9(13)14)12(11-8)6-3-1-2-4-6/h5-6H,1-4H2,(H2,10,11)(H,13,14)
• InChIKey: AVUVMKFUQOULQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805288
• PubChem SID: 180669000
• PubChem CID: 19619949

CALCULATED PROPERTIES

• Acid pKa: 4.2346954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21267182
• LogD (pH = 7.4): -1.9284927
• Log P: 1.0989233
• Molar Refractivity: 63.5222 cm^3
• Polarizability: 19.06866 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%