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CID 23647176

PubChem CID
23647176
Structure
CID 23647176_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
475.7 g/mol
Dates
  • Create:
    2008-01-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23647176.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4Z)-4-[4-(3-chlorophenyl)-1,2-dihydropyrazol-3-ylidene]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C22H17Cl3N4O2/c23-15-3-1-2-12(4-15)18-10-27-29-21(18)14-7-19(26-9-14)22(31)28-20(11-30)13-5-16(24)8-17(25)6-13/h1-10,20,27,29-30H,11H2,(H,28,31)/b21-14-

2.1.3 InChIKey

QZSAQJUZOWCMCB-STZFKDTASA-N

2.1.4 SMILES

C1=CC(=CC(=C1)Cl)C\2=CNN/C2=C\3/C=C(N=C3)C(=O)NC(CO)C4=CC(=CC(=C4)Cl)Cl

2.2 Molecular Formula

C22H17Cl3N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
475.7 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
474.041709 g/mol
Property Name
Monoisotopic Mass
Property Value
474.041709 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.8 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
816
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
1
Property Name
Defined Bond Stereocenter Count
Property Value
1
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