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Home> Hot Product Listed 1   > 1H-Pyrazole-1-carbothioamide,4,5-dihydro-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-5-oxo-
99595-85-4 structure

1H-Pyrazole-1-carbothioamide,4,5-dihydro-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-5-oxo-

Iupac Name:3-methoxy-2-nitrobenzamide
CAS No.:99595-85-4
Molecular Weight:196.162
Molecular Formula:C9H8F3N3 (isomer)
Names and Identifiers
Synonyms

1H-Pyrazole-1-carbothioamide,4,5-dihydro-3-methyl-4-[(4-methylphenyl)hydrazono]-5-oxo- (9CI) 2-Pyrazoline-1-carboxamide, 3-methyl-4,5-dioxothio-, 4-(p-tolylhydrazone)(8CI) NSC 124806

Inchi
InChI=1S/C8H8N2O4/c1-14-6-4-2-3-5(8(9)11)7(6)10(12)13/h2-4H,1H3,(H2,9,11)
InChkey
MZGJDLQJIXSZRB-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=CC(=C1[N+](=O)[O-])C(=O)N
Properties
Boiling Point
424.6°Cat760mmHg
Refractive Index
1.587
Computational chemical data
  • Molecular Weight:196.162g/mol
  • Molecular Formula:C9H8F3N3
  • Compound Is Canonicalized:True
  • Exact Mass:196.048
  • Monoisotopic Mass:196.048
  • Complexity:238
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:98.1A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAyBmAIyxoBQRACJ AiVSUwCCCAAkIAAoiAEHTMoOJjqE9ZuBMaBkwFEI6ce6yBCOAAABAAACEAAAAAIAAAQgAAAAAAAA AA==
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