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1-[(5R)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-2-(4-,nitro

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摘 要: 1-[(5R)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-2-(4-,nitrophenyl)ethanone,Canonical SMILES: CCC1=NN(C(C1)(C2=CC=NC=C2)O)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-],Isomeric SMILES: CCC1=NN([C@@](C1)(C2=CC=NC=C2)O)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-],InChI
[Synonyms]

[Structure]
 1-[(5R)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-2-(4-,nitro

[ Properties Computed from Structure]
Molecular Weight354.35992 [g/mol]
Molecular FormulaC18H18N4O4
XLogP2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass354.132805
MonoIsotopic Mass354.132805
Topological Polar Surface Area109
Heavy Atom Count26
Formal Charge0
Complexity562
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(5R)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-2-(4-
nitrophenyl)ethanone
Canonical SMILES: CCC1=NN(C(C1)(C2=CC=NC=C2)O)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES: CCC1=NN([C@@](C1)(C2=CC=NC=C2)O)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C18H18N4O4/c1-2-15-12-18(24,
14-7-9-19-10-8-14)21(20-15)17(23)11-13-3-5-16(6-4-13)22(25)26/h3-10,24H,
2,11-12H2,1H3/t18-/m1/s1

 
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