4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline

• ChemBase ID: 258649
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(c2c([nH]1)CCC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H13N3/c13-9-6-4-8(5-7-9)12-10-2-1-3-11(10)14-15-12/h4-7H,1-3,13H2,(H,14,15)
• InChIKey: PUZFAZMQNZCDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline
• IUPAC Traditional name: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline
• Synonyms: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}aniline

Database IDs

• MDL Number: MFCD11857849
• PubChem SID: 164314559
• PubChem CID: 39870715

CALCULATED PROPERTIES

• Acid pKa: 16.031672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2486155
• LogD (pH = 7.4): 2.2532988
• Log P: 2.2533588
• Molar Refractivity: 62.1227 cm^3
• Polarizability: 23.895773 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%