5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-amine

• ChemBase ID: 276727
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: c1(cc(n[nH]1)N)C1C2CC(C1)CC2
• Canonical SMILES: Nc1n[nH]c(c1)C1CC2CC1CC2
• InChI: InChI=1S/C10H15N3/c11-10-5-9(12-13-10)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H3,11,12,13)
• InChIKey: PAMCIAXKZJPQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-amine
• Synonyms: 5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14643234
• PubChem SID: 164332637
• PubChem CID: 54594328

CALCULATED PROPERTIES

• Acid pKa: 16.066944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6455916
• LogD (pH = 7.4): 1.665482
• Log P: 1.6657417
• Molar Refractivity: 53.5994 cm^3
• Polarizability: 19.616722 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%