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CID 5865217

PubChem CID
5865217
Structure
CID 5865217_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
379.5 g/mol
Dates
  • Create:
    2005-09-09

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5865217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H25N3O3/c1-13-7-6-8-17(14(13)2)25-22-16(9-10-23-22)20(24-25)15-11-18(26-3)21(28-5)19(12-15)27-4/h6-8,11-12,24H,9-10H2,1-5H3

2.1.3 InChIKey

LAVQHCLMDMFJSX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C(=CC=C1)N2C3=NCCC3=C(N2)C4=CC(=C(C(=C4)OC)OC)OC)C

2.2 Molecular Formula

C22H25N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 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
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
379.18959167 g/mol
Property Name
Monoisotopic Mass
Property Value
379.18959167 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.3 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
621
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