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

• ChemBase ID: 310173
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1c(n[nH]c1N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc([nH]n1)N)(C)C
• InChI: InChI=1S/C13H17N3/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(14)16-15-11/h4-8H,1-3H3,(H3,14,15,16)
• InChIKey: FIMVEZWTACFRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01763825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1107352
• LogD (pH = 7.4): 3.115861
• Log P: 3.1159267
• Molar Refractivity: 67.1292 cm^3
• Polarizability: 26.565233 Å^3
• Polar Surface Area: 54.7 Å^2