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

• ChemBase ID: 87054
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)cc(n1C)N
• Canonical SMILES: Cn1nc(cc1N)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H19N3/c1-14(2,3)11-7-5-10(6-8-11)12-9-13(15)17(4)16-12/h5-9H,15H2,1-4H3
• InChIKey: IFLSIEYNHCORPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00067993
• PubChem SID: 162074170
• PubChem CID: 2735290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2358072
• LogD (pH = 7.4): 3.239555
• Log P: 3.2396028
• Molar Refractivity: 82.3452 cm^3
• Polarizability: 28.327345 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant