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

• ChemBase ID: 124647
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1cc([nH]n1)N)C
• InChI: InChI=1S/C12H15N3/c1-8(2)9-3-5-10(6-4-9)11-7-12(13)15-14-11/h3-8H,1-2H3,(H3,13,14,15)
• InChIKey: KGXUXWIBKBBFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219000
• PubChem CID: 7141573

CALCULATED PROPERTIES

• Acid pKa: 14.3223915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.810654
• LogD (pH = 7.4): 2.8158135
• Log P: 2.8158796
• Molar Refractivity: 62.6541 cm^3
• Polarizability: 24.718962 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true