5-(adamantan-1-yl)-1H-pyrazol-3-amine

• ChemBase ID: 276987
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: C12(c3cc(n[nH]3)N)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Nc1cc([nH]n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H19N3/c14-12-4-11(15-16-12)13-5-8-1-9(6-13)3-10(2-8)7-13/h4,8-10H,1-3,5-7H2,(H3,14,15,16)
• InChIKey: QQDOAENFCVMKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(adamantan-1-yl)-1H-pyrazol-3-amine
• Synonyms: 5-(adamantan-1-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD09947111
• PubChem SID: 164332897
• PubChem CID: 11127715

CALCULATED PROPERTIES

• Acid pKa: 15.969471
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2936625
• LogD (pH = 7.4): 2.3113737
• Log P: 2.3116043
• Molar Refractivity: 65.3449 cm^3
• Polarizability: 24.411972 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.922

Product Information

• Purity: 95%