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CID 5865136

PubChem CID
5865136
Structure
CID 5865136_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
354.2 g/mol
Dates
  • Create:
    2005-09-09

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5865136.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-bromophenyl)-1-(2-methylphenyl)-4,5-dihydro-2H-pyrrolo[2,3-c]pyrazole

2.1.2 InChI

InChI=1S/C18H16BrN3/c1-12-4-2-3-5-16(12)22-18-15(10-11-20-18)17(21-22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3

2.1.3 InChIKey

FUHLRJOHXHHYFM-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=CC=C1N2C3=NCCC3=C(N2)C4=CC=C(C=C4)Br

2.2 Molecular Formula

C18H16BrN3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
354.2 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
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
353.05276 g/mol
Property Name
Monoisotopic Mass
Property Value
353.05276 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
491
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