4-phenyl-3-(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 124324
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(c(n[nH]c1N)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1n[nH]c(c1c1ccccc1)N)C
• InChI: InChI=1S/C12H15N3/c1-8(2)11-10(12(13)15-14-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H3,13,14,15)
• InChIKey: AWIPOSYTMOMIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-isopropyl-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 3-isopropyl-4-phenyl-1H-pyrazol-5-amine

Database IDs

• PubChem SID: 162218677
• PubChem CID: 16653080

CALCULATED PROPERTIES

• Acid pKa: 14.748892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5475814
• LogD (pH = 7.4): 2.559755
• Log P: 2.5599124
• Molar Refractivity: 62.6282 cm^3
• Polarizability: 24.718573 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true