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

• ChemBase ID: 295117
• Molecular Formular: C7H7F3N4
• Molecular Mass: 204.1524896
• Monoisotopic Mass: 204.0622809
• SMILES: Cc1c(c(n(n1)CC(F)(F)F)N)C#N
• Canonical SMILES: N#Cc1c(C)nn(c1N)CC(F)(F)F
• InChI: InChI=1S/C7H7F3N4/c1-4-5(2-11)6(12)14(13-4)3-7(8,9)10/h3,12H2,1H3
• InChIKey: KZXWVARLKJMWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 180680648
• PubChem CID: 22079581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60094553
• LogD (pH = 7.4): 0.6039945
• Log P: 0.6040335
• Molar Refractivity: 54.6783 cm^3
• Polarizability: 15.090615 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 95%