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

• ChemBase ID: 810773
• Molecular Formular: C12H14IN3
• Molecular Mass: 327.16413
• Monoisotopic Mass: 327.02324546
• SMILES: Nc1n(nc(c1)c1ccc(cc1)I)C(C)C
• Canonical SMILES: Ic1ccc(cc1)c1nn(c(c1)N)C(C)C
• InChI: InChI=1S/C12H14IN3/c1-8(2)16-12(14)7-11(15-16)9-3-5-10(13)6-4-9/h3-8H,14H2,1-2H3
• InChIKey: PMLMUNXQCUYBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)-1-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-iodophenyl)-2-isopropylpyrazol-3-amine
• Synonyms: 5-(4-IODO-PHENYL)-2-ISOPROPYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 1017781-38-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3937972
• LogD (pH = 7.4): 3.396835
• Log P: 3.3968742
• Molar Refractivity: 86.2092 cm^3
• Polarizability: 29.641615 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%