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4-[(5S)-5-furan-2-yl-3-thiophen-2-yl-4,,5-dihydropyrazol-1-yl]-4-oxob

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摘 要: 4-[(5S)-5-furan-2-yl-3-thiophen-2-yl-4,,5-dihydropyrazol-1-yl]-4-oxobut-2-enoic acid,Canonical SMILES: C1C(N(N=C1C2=CC=CS2)C(=O)C=CC(=O)O)C3=CC=CO3,Isomeric SMILES: C1[C@H](N(N=C1C2=CC=CS2)C(=O)C=CC(=O)O)C3=CC=CO3,InChI: InChI=1/C15H12N2O4S/c18-14(5
[Synonyms]

[Structure]
 4-[(5S)-5-furan-2-yl-3-thiophen-2-yl-4,,5-dihydropyrazol-1-yl]-4-oxob

[ Properties Computed from Structure]
Molecular Weight316.33178 [g/mol]
Molecular FormulaC15H12N2O4S
XLogP1.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass316.051778
MonoIsotopic Mass316.051778
Topological Polar Surface Area83.1
Heavy Atom Count22
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[(5S)-5-furan-2-yl-3-thiophen-2-yl-4,
5-dihydropyrazol-1-yl]-4-oxobut-2-enoic acid
Canonical SMILES: C1C(N(N=C1C2=CC=CS2)C(=O)C=CC(=O)O)C3=CC=CO3
Isomeric SMILES: C1[C@H](N(N=C1C2=CC=CS2)C(=O)C=CC(=O)O)C3=CC=CO3
InChI: InChI=1/C15H12N2O4S/c18-14(5-6-15(19)20)17-11(12-3-1-7-21-12)9-10(16-17)
13-4-2-8-22-13/h1-8,11H,9H2,(H,19,20)/t11-/m0/s1/f/h19H

 
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