5-(4-iodophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 271905
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: c1c([nH]nc1N)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1[nH]nc(c1)N
• InChI: InChI=1S/C9H8IN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: DLALNTSJBUVVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423147-31-3
• MDL Number: MFCD01080410
• PubChem SID: 164327815
• PubChem CID: 876082

CALCULATED PROPERTIES

• Acid pKa: 14.289166
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4949994
• LogD (pH = 7.4): 2.499754
• Log P: 2.499815
• Molar Refractivity: 61.8258 cm^3
• Polarizability: 24.246447 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%; 98%