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CID 39222321

PubChem CID
39222321
Structure
CID 39222321_small.png
Molecular Formula
Status
Non-live
Molecular Weight
251.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39222321.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(5-pyridin-3-yl-1H-pyrazol-4-yl)phenyl]methylazanium

2.1.2 InChI

InChI=1S/C15H14N4/c16-8-11-3-1-4-12(7-11)14-10-18-19-15(14)13-5-2-6-17-9-13/h1-7,9-10H,8,16H2,(H,18,19)/p+1

2.1.3 InChIKey

CBIXMBVDGUNUMT-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC(=CC(=C1)C2=C(NN=C2)C3=CN=CC=C3)C[NH3+]

2.2 Molecular Formula

C15H15N4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
251.31 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
251.129671495 g/mol
Property Name
Monoisotopic Mass
Property Value
251.129671495 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
283
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