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

• ChemBase ID: 258648
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(c2c([nH]1)CCC2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H13N3/c13-9-4-1-3-8(7-9)12-10-5-2-6-11(10)14-15-12/h1,3-4,7H,2,5-6,13H2,(H,14,15)
• InChIKey: HHVUPINXUWRDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857848
• PubChem SID: 164314558
• PubChem CID: 39870713

CALCULATED PROPERTIES

• Acid pKa: 15.900891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2451751
• LogD (pH = 7.4): 2.253255
• Log P: 2.2533588
• Molar Refractivity: 62.1227 cm^3
• Polarizability: 23.900732 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%