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ZINC00048694 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile,Canonical

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摘 要:ZINC00048694 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile,Canonical SMILES: CC1=NN(C(=C1C#N)OC2=CC=CC=C2)C,InChI: InChI=1/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,,1-2H3,Molecular Weight213.23524 [g/mol]Molecular FormulaC12H11N
[Synonyms]
ZINC00048694
[Structure]
ZINC00048694 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile,Canonical

[ Properties Computed from Structure]
Molecular Weight213.23524 [g/mol]
Molecular FormulaC12H11N3O
XLogP2.4
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count2
Exact Mass213.090212
MonoIsotopic Mass213.090212
Topological Polar Surface Area50.8
Heavy Atom Count16
Formal Charge0
Complexity279
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile
Canonical SMILES: CC1=NN(C(=C1C#N)OC2=CC=CC=C2)C
InChI: InChI=1/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,
1-2H3

 
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