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CID 26331493

PubChem CID
26331493
Structure
CID 26331493_small.png
Molecular Formula
Status
Non-live
Molecular Weight
434.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26331493.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H28FN5O/c1-18(2)30(15-19-13-27-29(3)14-19)16-20-17-31(21-8-6-5-7-9-21)28-25(20)23-11-10-22(32-4)12-24(23)26/h5-14,17-18H,15-16H2,1-4H3/p+1

2.1.3 InChIKey

UHZFAGBFBYYOKO-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH+](CC1=CN(N=C1)C)CC2=CN(N=C2C3=C(C=C(C=C3)OC)F)C4=CC=CC=C4

2.2 Molecular Formula

C25H29FN5O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
434.23561373 g/mol
Property Name
Monoisotopic Mass
Property Value
434.23561373 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
575
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