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

• ChemBase ID: 246952
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: n1(c(cc(n1)C)N)C1C2CC(C1)CC2
• Canonical SMILES: Cc1nn(c(c1)N)C1CC2CC1CC2
• InChI: InChI=1S/C11H17N3/c1-7-4-11(12)14(13-7)10-6-8-2-3-9(10)5-8/h4,8-10H,2-3,5-6,12H2,1H3
• InChIKey: CDEHGOAUPAWEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302862
• PubChem CID: 71683192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3100404
• LogD (pH = 7.4): 1.3354748
• Log P: 1.335809
• Molar Refractivity: 67.1378 cm^3
• Polarizability: 21.38263 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%