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CID 42195567

PubChem CID
42195567
Structure
CID 42195567_small.png
Molecular Formula
Status
Non-live
Molecular Weight
390.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42195567.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H24FN5/c1-17-6-4-9-22(10-17)29-16-20(15-27(2)13-18-12-25-28(3)14-18)23(26-29)19-7-5-8-21(24)11-19/h4-12,14,16H,13,15H2,1-3H3/p+1

2.1.3 InChIKey

ZHCUFIUOLVVREC-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=CC=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)C[NH+](C)CC4=CN(N=C4)C

2.2 Molecular Formula

C23H25FN5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
390.5 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
6
Property Name
Exact Mass
Property Value
390.20939898 g/mol
Property Name
Monoisotopic Mass
Property Value
390.20939898 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
519
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