5-amino-1-(2,5-dichlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 290396
• Molecular Formular: C11H8Cl2N4
• Molecular Mass: 267.11402
• Monoisotopic Mass: 266.01260164
• SMILES: N#Cc1c(N)n(c2cc(Cl)ccc2Cl)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C11H8Cl2N4/c1-6-8(5-14)11(15)17(16-6)10-4-7(12)2-3-9(10)13/h2-4H,15H2,1H3
• InChIKey: JDXOZUVWSUHWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2,5-dichlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(2,5-dichlorophenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(2,5-dichlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 76982-29-1
• PubChem SID: 180675927
• PubChem CID: 12666199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5134711
• LogD (pH = 7.4): 2.514966
• Log P: 2.514985
• Molar Refractivity: 68.2961 cm^3
• Polarizability: 25.921444 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%