1-(adamantan-1-yl)-1H-pyrazol-4-amine

• ChemBase ID: 37946
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: n1(C23CC4CC(C3)CC(C2)C4)ncc(c1)N
• Canonical SMILES: Nc1cnn(c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H19N3/c14-12-7-15-16(8-12)13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11H,1-6,14H2
• InChIKey: KHRIZXQKNHEDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(adamantan-1-yl)pyrazol-4-amine
• Synonyms: 1-(1-Adamantyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 1172870-54-0
• MDL Number: MFCD12028402
• PubChem SID: 161001253
• PubChem CID: 25220783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6635523
• LogD (pH = 7.4): 1.6635859
• Log P: 1.6635864
• Molar Refractivity: 75.2786 cm^3
• Polarizability: 24.419554 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false