4-iodo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 256186
• Molecular Formular: C11H9F3IN3
• Molecular Mass: 367.1089396
• Monoisotopic Mass: 366.97932996
• SMILES: n1(c(c(c(n1)C)I)N)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1nn(c(c1I)N)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3IN3/c1-6-9(15)10(16)18(17-6)8-5-3-2-4-7(8)11(12,13)14/h2-5H,16H2,1H3
• InChIKey: QSJVFPZCSTUJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-iodo-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-amine
• Synonyms: 4-iodo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD10686796
• PubChem SID: 164312096
• PubChem CID: 25313299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2546089
• LogD (pH = 7.4): 3.2575548
• Log P: 3.2575924
• Molar Refractivity: 72.3011 cm^3
• Polarizability: 26.825167 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.788

Product Information

• Purity: 95%