5-amino-1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 159885
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: Nc1c(c(nn1C(C)(C)C)Cc1cc(ccc1)C)C#N
• Canonical SMILES: N#Cc1c(Cc2cccc(c2)C)nn(c1N)C(C)(C)C
• InChI: InChI=1S/C16H20N4/c1-11-6-5-7-12(8-11)9-14-13(10-17)15(18)20(19-14)16(2,3)4/h5-8H,9,18H2,1-4H3
• InChIKey: QMVSXFKVXNGFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(1,1-Dimethylethyl)-3-[(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile; 5-Amino-1-tert-butyl-3-(3-methylbenzyl)-4-cyanopyrazole

Database IDs

• CAS Number: 1185162-28-0
• PubChem SID: 162254020
• PubChem CID: 29971389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.049383
• LogD (pH = 7.4): 3.050642
• Log P: 3.0506582
• Molar Refractivity: 92.7969 cm^3
• Polarizability: 30.514174 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid