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CID 42195912

PubChem CID
42195912
Structure
CID 42195912_small.png
Molecular Formula
Status
Non-live
Molecular Weight
422.9 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42195912.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-[(1,3-dimethylpyrazol-4-yl)methyl]azanium

2.1.2 InChI

InChI=1S/C23H24ClN5O/c1-16-17(14-28(2)26-16)12-25-13-18-15-29(19-8-10-20(30-3)11-9-19)27-23(18)21-6-4-5-7-22(21)24/h4-11,14-15,25H,12-13H2,1-3H3/p+1

2.1.3 InChIKey

AXQUNPDRQQSGPP-UHFFFAOYSA-O

2.1.4 SMILES

CC1=NN(C=C1C[NH2+]CC2=CN(N=C2C3=CC=CC=C3Cl)C4=CC=C(C=C4)OC)C

2.2 Molecular Formula

C23H25ClN5O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
422.9 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
7
Property Name
Exact Mass
Property Value
422.1747631 g/mol
Property Name
Monoisotopic Mass
Property Value
422.1747631 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.5 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