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CID 60746419

PubChem CID
60746419
Structure
CID 60746419_small.png
Molecular Formula
Status
Non-live
Molecular Weight
340.19 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60746419.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-fluorobenzamide

2.1.2 InChI

InChI=1S/C14H15BrFN3O/c1-8(12-7-17-19(3)9(12)2)18-14(20)11-5-4-10(15)6-13(11)16/h4-8H,1-3H3,(H,18,20)

2.1.3 InChIKey

MYZQRNLEDZKVMC-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=NN1C)C(C)NC(=O)C2=C(C=C(C=C2)Br)F

2.2 Molecular Formula

C14H15BrFN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
340.19 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
339.03825 g/mol
Property Name
Monoisotopic Mass
Property Value
339.03825 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
357
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