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CID 42193610

PubChem CID
42193610
Structure
CID 42193610_small.png
Molecular Formula
Status
Non-live
Molecular Weight
386.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42193610.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]azanium

2.1.2 InChI

InChI=1S/C24H27N5/c1-17-8-10-23(11-9-17)29-16-22(13-25-19(3)21-14-26-28(4)15-21)24(27-29)20-7-5-6-18(2)12-20/h5-12,14-16,19,25H,13H2,1-4H3/p+1/t19-/m1/s1

2.1.3 InChIKey

YRXWMSOASXJRRO-LJQANCHMSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC(=C3)C)C[NH2+][C@H](C)C4=CN(N=C4)C

2.2 Molecular Formula

C24H28N5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
386.23447091 g/mol
Property Name
Monoisotopic Mass
Property Value
386.23447091 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
505
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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