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CID 42286045

PubChem CID
42286045
Structure
CID 42286045_small.png
Molecular Formula
Status
Non-live
Molecular Weight
404.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42286045.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1,3-dimethylpyrazol-4-yl)methyl-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-methylazanium

2.1.2 InChI

InChI=1S/C24H26FN5/c1-17-5-11-23(12-6-17)30-16-21(24(27-30)19-7-9-22(25)10-8-19)14-28(3)13-20-15-29(4)26-18(20)2/h5-12,15-16H,13-14H2,1-4H3/p+1

2.1.3 InChIKey

SAXVYEXGHAYWNG-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C[NH+](C)CC4=CN(N=C4C)C

2.2 Molecular Formula

C24H27FN5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
404.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
6
Property Name
Exact Mass
Property Value
404.22504904 g/mol
Property Name
Monoisotopic Mass
Property Value
404.22504904 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
532
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