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ZINC04730558 (2S)-2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,,2-dihydro

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摘 要:ZINC04730558 (2S)-2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,,2-dihydropyrazol-4-yl)methyl]butanedinitrile,Canonical SMILES: CC1=C(C(=O)NN1)C(C2=CC=CC=C2F)C(CC#N)C#N,Isomeric SMILES: CC1=C(C(=O)NN1)[C@@H](C2=CC=CC=C2F)[C@H](CC#N)C#N,InChI: InChI=1/C15
[Synonyms]
ZINC04730558
[Structure]
ZINC04730558 (2S)-2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,,2-dihydro

[ Properties Computed from Structure]
Molecular Weight284.288323 [g/mol]
Molecular FormulaC15H13FN4O
XLogP0.9
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count5
Exact Mass284.107339
MonoIsotopic Mass284.107339
Topological Polar Surface Area88.7
Heavy Atom Count21
Formal Charge0
Complexity553
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,
2-dihydropyrazol-4-yl)methyl]butanedinitrile
Canonical SMILES: CC1=C(C(=O)NN1)C(C2=CC=CC=C2F)C(CC#N)C#N
Isomeric SMILES: CC1=C(C(=O)NN1)[C@@H](C2=CC=CC=C2F)[C@H](CC#N)C#N
InChI: InChI=1/C15H13FN4O/c1-9-13(15(21)20-19-9)14(10(8-18)6-7-17)11-4-2-3-5-12
(11)16/h2-5,10,14H,6H2,1H3,(H2,19,20,21)/t10-,14-/m1/s1/f/h19-20H

 
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