3-tert-butyl-4-methyl-1-phenyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 270001
• Molecular Formular: C14H20ClN3
• Molecular Mass: 265.7817
• Monoisotopic Mass: 265.13457534
• SMILES: n1(c(c(c(n1)C(C)(C)C)C)N)c1ccccc1.Cl
• Canonical SMILES: Cc1c(N)n(nc1C(C)(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C14H19N3.ClH/c1-10-12(14(2,3)4)16-17(13(10)15)11-8-6-5-7-9-11;/h5-9H,15H2,1-4H3;1H
• InChIKey: QULYHSMFLHKVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-methyl-1-phenyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-tert-butyl-4-methyl-2-phenylpyrazol-3-amine hydrochloride
• Synonyms: 3-tert-butyl-4-methyl-1-phenyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD18089379
• PubChem SID: 164325911
• PubChem CID: 50988140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7581966
• LogD (pH = 7.4): 3.763687
• Log P: 3.7637575
• Molar Refractivity: 71.7085 cm^3
• Polarizability: 27.623762 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%