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ZINC00118290,BAS 06491666,A3376/0143254,1H-Pyrazole-3-carboxylic acid,

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摘 要:ZINC00118290,BAS 06491666,A3376/0143254,1H-Pyrazole-3-carboxylic acid, 5-(4-fluorophenyl)-, methyl ester,5-(4-Fluoro-phenyl)-1H-pyrazole-3-carboxylic acid methyl ester, methyl 5-(4-fluorophenyl)-2H-pyrazole-3-carboxylate,Canonical SMILES: COC(=O)C1=C
[Synonyms]
ZINC00118290
BAS 06491666
A3376/0143254
1H-Pyrazole-3-carboxylic acid, 5-(4-fluorophenyl)-, methyl ester
5-(4-Fluoro-phenyl)-1H-pyrazole-3-carboxylic acid methyl ester

[Structure]
ZINC00118290,BAS 06491666,A3376/0143254,1H-Pyrazole-3-carboxylic acid,

[ Properties Computed from Structure]
Molecular Weight220.199763 [g/mol]
Molecular FormulaC11H9FN2O2
XLogP2.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count3
Exact Mass220.064806
MonoIsotopic Mass220.064806
Topological Polar Surface Area55
Heavy Atom Count16
Formal Charge0
Complexity254
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: methyl 5-(4-fluorophenyl)-2H-pyrazole-3-carboxylate
Canonical SMILES: COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)F
InChI: InChI=1/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,
1H3,(H,13,14)/f/h14H

 
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