Propanamide,N-(4,5-...

Propanamide,N-(4,5-dicyano-1-methyl-1H-pyrazol-3-yl)-2,2-dimethyl- 54385-57-8

Propanamide,N-(4,5-dicyano-1-methyl-1H-pyrazol-3-yl)-2,2-dimethyl- 54385-57-8

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Propanamide,N-(4,5-dicyano-1-methyl-1H-pyrazol-3-yl)-2,2-dimethyl- 54385-57-8 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:Room Temperature
  • Transportation:as requested

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Details:

【Name】
Propanamide,N-(4,5-dicyano-1-methyl-1H-pyrazol-3-yl)-2,2-dimethyl-
【Iupac name】
N-(4,5-dicyano-1-methylpyrazol-3-yl)-2,2-dimethylpropanamide
【CAS Registry number】
54385-57-8
【Synonyms】
NSC 172926
【Molecular Formula】
C11H13 N5 O (Products with the same molecular formula)
【Molecular Weight】
231.2538
【Inchi】
InChI=1/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h1-4H3,(H,14,15,17)
【Canonical SMILES】
CC(C)(C)C(=O)NC1=NN(C(=C1C#N)C#N)C
Chemical and Physical Properties
【Density】
1.19g/cm3
【Boiling Point】
498.4°C at 760 mmHg
【Refractive Index】
1.586
【Flash Point】
255.2°C
【Computed Properties】
Molecular Weight:231.25382 [g/mol]
Molecular Formula:C11H13N5O
XLogP3-AA:1.5
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:231.11201
MonoIsotopic Mass:231.11201
Topological Polar Surface Area:94.5
Heavy Atom Count:17
Formal Charge:0
Complexity:407
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:5

 

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