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CID 42403844

PubChem CID
42403844
Structure
CID 42403844_small.png
Molecular Formula
Status
Non-live
Molecular Weight
354.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42403844.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-propan-2-ylazanium

2.1.2 InChI

InChI=1S/C21H24FN3O/c1-15(2)24(3)13-16-14-25(17-8-6-5-7-9-17)23-21(16)19-11-10-18(26-4)12-20(19)22/h5-12,14-15H,13H2,1-4H3/p+1

2.1.3 InChIKey

CQHZYTTUFJHIKP-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH+](C)CC1=CN(N=C1C2=C(C=C(C=C2)OC)F)C3=CC=CC=C3

2.2 Molecular Formula

C21H25FN3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
354.4 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
354.19816559 g/mol
Property Name
Monoisotopic Mass
Property Value
354.19816559 g/mol
Property Name
Topological Polar Surface Area
Property Value
31.5 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
429
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