1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine

• ChemBase ID: 306743
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1[nH]c2c(c1CN)CCCCC2
• Canonical SMILES: NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C9H15N3/c10-6-9-7-4-2-1-3-5-8(7)11-12-9/h1-6,10H2,(H,11,12)
• InChIKey: UVLMQESMQZYYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine
• IUPAC Traditional name: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine
• Synonyms: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine

Database IDs

• CAS Number: 1185302-03-7
• MDL Number: MFCD20502478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5004252
• LogD (pH = 7.4): 0.13131547
• Log P: 1.1455866
• Molar Refractivity: 49.8113 cm^3
• Polarizability: 18.820776 Å^3
• Polar Surface Area: 54.7 Å^2