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CID 43834429

PubChem CID
43834429
Structure
CID 43834429_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
225.67 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43834429.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]azanium;chloride

2.1.2 InChI

InChI=1S/C10H11N3O.ClH/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H

2.1.3 InChIKey

HUVTUSZGKJGSDV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=NN(C(=O)C1)C2=CC=C(C=C2)[NH3+].[Cl-]

2.2 Molecular Formula

C10H12ClN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
225.67 g/mol
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
1
Property Name
Exact Mass
Property Value
225.0668897 g/mol
Property Name
Monoisotopic Mass
Property Value
225.0668897 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
267
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS