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CID 47391202

PubChem CID
47391202
Structure
CID 47391202_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.38 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47391202.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1,1-dioxothiolan-3-yl)-1,5-dimethyl-N-prop-2-enylpyrazole-4-carboxamide

2.1.2 InChI

InChI=1S/C13H19N3O3S/c1-4-6-16(11-5-7-20(18,19)9-11)13(17)12-8-14-15(3)10(12)2/h4,8,11H,1,5-7,9H2,2-3H3

2.1.3 InChIKey

AHYCSPRWSRQQHV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=NN1C)C(=O)N(CC=C)C2CCS(=O)(=O)C2

2.2 Molecular Formula

C13H19N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.38 g/mol
Property Name
XLogP3-AA
Property Value
0.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
297.11471265 g/mol
Property Name
Monoisotopic Mass
Property Value
297.11471265 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
486
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
1
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