1-tert-butyl-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 274380
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(cc1N)c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(n1nc(cc1N)c1ccccc1)(C)C
• InChI: InChI=1S/C13H17N3/c1-13(2,3)16-12(14)9-11(15-16)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
• InChIKey: RNVAHWVDOAYMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02091539
• PubChem SID: 164330290
• PubChem CID: 11991203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7455926
• LogD (pH = 7.4): 2.7484694
• Log P: 2.7485063
• Molar Refractivity: 77.4849 cm^3
• Polarizability: 26.564922 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.146

Product Information

• Purity: 95%