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CID 42181567

PubChem CID
42181567
Structure
CID 42181567_small.png
Molecular Formula
Status
Non-live
Molecular Weight
337.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42181567.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

2.1.2 InChI

InChI=1S/C19H18N2O4/c1-12-4-6-13(7-5-12)21-17(11-16(20-21)19(22)23)15-10-14(24-2)8-9-18(15)25-3/h4-11H,1-3H3,(H,22,23)/p-1

2.1.3 InChIKey

WQGCWDLKRBVJND-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC=C(C=C1)N2C(=CC(=N2)C(=O)[O-])C3=C(C=CC(=C3)OC)OC

2.2 Molecular Formula

C19H17N2O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.3 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
337.11883203 g/mol
Property Name
Monoisotopic Mass
Property Value
337.11883203 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.4 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
447
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