5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile

• ChemBase ID: 67957
• Molecular Formular: C11H5Cl2F3N4
• Molecular Mass: 321.0854096
• Monoisotopic Mass: 319.9843362
• SMILES: n1(nc(cc1N)C#N)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: N#Cc1nn(c(c1)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
• InChIKey: QPZYPAMYHBOUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
• Synonyms: 5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole

Database IDs

• CAS Number: 120068-79-3
• MDL Number: MFCD00227537
• PubChem SID: 162033690
• PubChem CID: 3303913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6472979
• LogD (pH = 7.4): 3.6473136
• Log P: 3.6473138
• Molar Refractivity: 69.3063 cm^3
• Polarizability: 25.514238 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%