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CID 5866407

PubChem CID
5866407
Structure
CID 5866407_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
399.7 g/mol
Dates
  • Create:
    2005-09-09

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5866407.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)-4,5-dihydro-2H-pyrrolo[2,3-c]pyrazole

2.1.2 InChI

InChI=1S/C18H11ClF5N3/c19-9-1-4-15(13(7-9)18(22,23)24)27-17-12(5-6-25-17)16(26-27)11-3-2-10(20)8-14(11)21/h1-4,7-8,26H,5-6H2

2.1.3 InChIKey

RTTKZUXWOZQHTG-UHFFFAOYSA-N

2.1.4 SMILES

C1CN=C2C1=C(NN2C3=C(C=C(C=C3)Cl)C(F)(F)F)C4=C(C=C(C=C4)F)F

2.2 Molecular Formula

C18H11ClF5N3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
399.7 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
399.0561659 g/mol
Property Name
Monoisotopic Mass
Property Value
399.0561659 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
649
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