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BAS 07414449,ST071736,AF-399/15032357, 6-amino-4-(2-chlorophenyl)-3-et

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摘 要:BAS 07414449,ST071736,AF-399/15032357, 6-amino-4-(2-chlorophenyl)-3-ethyl-2,4-dihydropyrano[6,,5-c]pyrazole-5-carbonitrile,Canonical SMILES: CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3Cl,InChI: InChI=1/C15H13ClN4O/c1-2-11-13-12(8-5-3-4-6-10(8)16)9(7-17)1
[Synonyms]
BAS 07414449
ST071736
AF-399/15032357

[Structure]
BAS 07414449,ST071736,AF-399/15032357, 6-amino-4-(2-chlorophenyl)-3-et

[ Properties Computed from Structure]
Molecular Weight300.74292 [g/mol]
Molecular FormulaC15H13ClN4O
XLogP3.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count2
Tautomer Count4
Exact Mass300.077789
MonoIsotopic Mass300.077789
Topological Polar Surface Area87.7
Heavy Atom Count21
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-amino-4-(2-chlorophenyl)-3-ethyl-2,4-dihydropyrano[6,
5-c]pyrazole-5-carbonitrile
Canonical SMILES: CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3Cl
InChI: InChI=1/C15H13ClN4O/c1-2-11-13-12(8-5-3-4-6-10(8)16)9(7-17)14(18)21-15
(13)20-19-11/h3-6,12H,2,18H2,1H3,(H,19,20)/f/h19H

 
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