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CID 47212459

PubChem CID
47212459
Structure
CID 47212459_small.png
Molecular Formula
Status
Non-live
Molecular Weight
258.28 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47212459.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-methylbenzamide

2.1.2 InChI

InChI=1S/C13H14N4O2/c1-9-3-2-4-10(5-9)13(19)16-11-6-15-17(7-11)8-12(14)18/h2-7H,8H2,1H3,(H2,14,18)(H,16,19)

2.1.3 InChIKey

FXYLZXZHKDWNDK-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)C(=O)NC2=CN(N=C2)CC(=O)N

2.2 Molecular Formula

C13H14N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
258.28 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
258.11167570 g/mol
Property Name
Monoisotopic Mass
Property Value
258.11167570 g/mol
Property Name
Topological Polar Surface Area
Property Value
90 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
348
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