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ZINC01385066,12W-0201, [2-(1-tert-butylpyrazole-4-carbonyl)phenyl] 3-b

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摘 要:ZINC01385066,12W-0201, [2-(1-tert-butylpyrazole-4-carbonyl)phenyl] 3-bromobenzoate,Canonical SMILES: CC(C)(C)N1C=C(C=N1)C(=O)C2=CC=CC=C2OC(=O)C3=CC(=CC=C3)Br,InChI: InChI=1/C21H19BrN2O3/c1-21(2,,3)24-13-15(12-23-24)19(25)17-9-4-5-10-18(17)27-20(26)14
[Synonyms]
ZINC01385066
12W-0201

[Structure]
ZINC01385066,12W-0201, [2-(1-tert-butylpyrazole-4-carbonyl)phenyl] 3-b

[ Properties Computed from Structure]
Molecular Weight427.29116 [g/mol]
Molecular FormulaC21H19BrN2O3
XLogP5.7
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass426.057905
MonoIsotopic Mass426.057905
Topological Polar Surface Area61.2
Heavy Atom Count27
Formal Charge0
Complexity548
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: [2-(1-tert-butylpyrazole-4-carbonyl)phenyl] 3-bromobenzoate
Canonical SMILES: CC(C)(C)N1C=C(C=N1)C(=O)C2=CC=CC=C2OC(=O)C3=CC(=CC=C3)Br
InChI: InChI=1/C21H19BrN2O3/c1-21(2,
3)24-13-15(12-23-24)19(25)17-9-4-5-10-18(17)27-20(26)14-7-6-8-16(22)11-
14/h4-13H,1-3H3

 
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