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

• ChemBase ID: 274598
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1n(c(cc1c1ccccc1)N)C(C)C
• Canonical SMILES: CC(n1nc(cc1N)c1ccccc1)C
• InChI: InChI=1S/C12H15N3/c1-9(2)15-12(13)8-11(14-15)10-6-4-3-5-7-10/h3-9H,13H2,1-2H3
• InChIKey: BCLGGAULDBHZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14609297
• PubChem SID: 164330508
• PubChem CID: 54593274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4648135
• LogD (pH = 7.4): 2.4678903
• Log P: 2.4679296
• Molar Refractivity: 72.8467 cm^3
• Polarizability: 24.718056 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%