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CID 42181302

PubChem CID
42181302
Structure
CID 42181302_small.png
Molecular Formula
Status
Non-live
Molecular Weight
321.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42181302.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2,5-dimethylphenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxylate

2.1.2 InChI

InChI=1S/C19H18N2O3/c1-12-4-5-13(2)16(10-12)18-11-17(19(22)23)20-21(18)14-6-8-15(24-3)9-7-14/h4-11H,1-3H3,(H,22,23)/p-1

2.1.3 InChIKey

SSQCBXMDOAOZFL-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC(=C(C=C1)C)C2=CC(=NN2C3=CC=C(C=C3)OC)C(=O)[O-]

2.2 Molecular Formula

C19H17N2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
321.3 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
321.12391741 g/mol
Property Name
Monoisotopic Mass
Property Value
321.12391741 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.2 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
431
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