2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-amine

• ChemBase ID: 116406
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1(c2c(nn1C)CCC2)N
• Canonical SMILES: Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C7H11N3/c1-10-7(8)5-3-2-4-6(5)9-10/h2-4,8H2,1H3
• InChIKey: GEWGAHBJEYYFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-amine
• IUPAC Traditional name: 2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-amine
• Synonyms: 2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine

Database IDs

• CAS Number: 877041-43-5; 885529-68-0
• MDL Number: MFCD08444199
• PubChem SID: 162101524
• PubChem CID: 16227065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5231975
• LogD (pH = 7.4): 0.54281646
• Log P: 0.5430724
• Molar Refractivity: 51.3725 cm^3
• Polarizability: 14.672507 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Partition Coefficient: 0.183
• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%; 95+%