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CID 60770626

PubChem CID
60770626
Structure
CID 60770626_small.png
Molecular Formula
Status
Non-live
Molecular Weight
341.14 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60770626.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-bromo-2-fluorobenzamide

2.1.2 InChI

InChI=1S/C12H10BrFN4O2/c13-7-1-2-10(14)9(3-7)12(20)17-8-4-16-18(5-8)6-11(15)19/h1-5H,6H2,(H2,15,19)(H,17,20)

2.1.3 InChIKey

HIWNGGCKNONHES-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC(=C(C=C1Br)C(=O)NC2=CN(N=C2)CC(=O)N)F

2.2 Molecular Formula

C12H10BrFN4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.14 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
339.99712 g/mol
Property Name
Monoisotopic Mass
Property Value
339.99712 g/mol
Property Name
Topological Polar Surface Area
Property Value
90 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
384
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