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CID 46050147

PubChem CID
46050147
Structure
CID 46050147_small.png
Molecular Formula
Status
Non-live
Molecular Weight
357.4 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46050147.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(3,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2.1.2 InChI

InChI=1S/C21H19N5O/c1-14-3-4-17(11-15(14)2)19-7-10-23-20-18(13-25-26(19)20)21(27)24-12-16-5-8-22-9-6-16/h3-11,13H,12H2,1-2H3,(H,24,27)

2.1.3 InChIKey

ZWOFKJSPFFJQDG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C2=CC=NC3=C(C=NN23)C(=O)NCC4=CC=NC=C4)C

2.2 Molecular Formula

C21H19N5O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
357.4 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
357.15896025 g/mol
Property Name
Monoisotopic Mass
Property Value
357.15896025 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.2 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
509
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