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ZINC00879554,BAS 02052645,ST031086,EU-0038349, N-(1,5-dimethyl-3-oxo-2

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摘 要:ZINC00879554,BAS 02052645,ST031086,EU-0038349, N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(trifluoromethyl)benzamide,Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)C(F)(F)F,InChI: InChI=1/C19H16F3N3O2/c1-12-16(18(27)25(24(12)2)1
[Synonyms]
ZINC00879554
BAS 02052645
ST031086
EU-0038349

[Structure]
ZINC00879554,BAS 02052645,ST031086,EU-0038349, N-(1,5-dimethyl-3-oxo-2

[ Properties Computed from Structure]
Molecular Weight375.34445 [g/mol]
Molecular FormulaC19H16F3N3O2
XLogP3.7
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count2
Exact Mass375.119461
MonoIsotopic Mass375.119461
Topological Polar Surface Area52.7
Heavy Atom Count27
Formal Charge0
Complexity626
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: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(trifluoromethyl)benzamide
Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1/C19H16F3N3O2/c1-12-16(18(27)25(24(12)2)15-9-4-3-5-10-15)23-17
(26)13-7-6-8-14(11-13)19(20,21)22/h3-11H,1-2H3,(H,23,26)/f/h23H

 
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