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81207-65-0 | 4-(DIMETHYLAMINO)-1,2-DIHYDRO-1,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE 2,2,2-TRICHLOROETHYL CARBAMATE
CAS No: 81207-65-0 Catalog No: AG005FAZ MDL No:
Product Description
Catalog Number:
AG005FAZ
Chemical Name:
4-(DIMETHYLAMINO)-1,2-DIHYDRO-1,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE 2,2,2-TRICHLOROETHYL CARBAMATE
CAS Number:
81207-65-0
Molecular Formula:
C16H21Cl3N4O3
Molecular Weight:
423.7219
IUPAC Name:
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;2,2,2-trichloroethyl carbamate
InChI:
InChI=1S/C13H17N3O.C3H4Cl3NO2/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;4-3(5,6)1-9-2(7)8/h5-9H,1-4H3;1H2,(H2,7,8)
InChI Key:
ONVPEZZSGOLJDJ-UHFFFAOYSA-N
SMILES:
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C.NC(=O)OCC(Cl)(Cl)Cl
EC Number:
279-706-8
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.068g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
423.719g/mol
Monoisotopic Mass:
422.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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