2-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline

• ChemBase ID: 258650
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1([nH]nc2c1CCC2)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1[nH]nc2c1CCC2
• InChI: InChI=1S/C12H13N3/c13-10-6-2-1-4-8(10)12-9-5-3-7-11(9)14-15-12/h1-2,4,6H,3,5,7,13H2,(H,14,15)
• InChIKey: AXEHEHULZXWCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline
• IUPAC Traditional name: 2-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline
• Synonyms: 2-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline

Database IDs

• MDL Number: MFCD12197001
• PubChem SID: 164314560
• PubChem CID: 45791395

CALCULATED PROPERTIES

• Acid pKa: 15.239515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8868058
• LogD (pH = 7.4): 1.8971978
• Log P: 1.8973318
• Molar Refractivity: 61.9169 cm^3
• Polarizability: 23.888924 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%