3-(4-tert-butylphenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 232281
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: n1n(c(cc1c1ccc(C(C)(C)C)cc1)N)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(n(n1)c1ccccc1)N)(C)C
• InChI: InChI=1S/C19H21N3/c1-19(2,3)15-11-9-14(10-12-15)17-13-18(20)22(21-17)16-7-5-4-6-8-16/h4-13H,20H2,1-3H3
• InChIKey: RFVQQDXOTUKMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 5-(4-tert-Butyl-phenyl)-2-phenyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD01189706
• PubChem SID: 164288191
• PubChem CID: 777551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.896069
• LogD (pH = 7.4): 4.8975425
• Log P: 4.8975616
• Molar Refractivity: 91.8035 cm^3
• Polarizability: 36.926743 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.336

Product Information

• Purity: 95%