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CID 51605080

PubChem CID
51605080
Structure
CID 51605080_small.png
Molecular Formula
Status
Non-live
Molecular Weight
235.19 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51605080.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-(4-fluorophenyl)-5-oxo-4H-pyrazol-3-yl]acetate

2.1.2 InChI

InChI=1S/C11H9FN2O3/c12-7-1-3-9(4-2-7)14-10(15)5-8(13-14)6-11(16)17/h1-4H,5-6H2,(H,16,17)/p-1

2.1.3 InChIKey

SDVBQEIRIOWTQY-UHFFFAOYSA-M

2.1.4 SMILES

C1C(=NN(C1=O)C2=CC=C(C=C2)F)CC(=O)[O-]

2.2 Molecular Formula

C11H8FN2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
235.19 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
235.05189528 g/mol
Property Name
Monoisotopic Mass
Property Value
235.05189528 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.8 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
356
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS