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CID 42181400

PubChem CID
42181400
Structure
CID 42181400_small.png
Molecular Formula
Status
Non-live
Molecular Weight
293.30 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42181400.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate

2.1.2 InChI

InChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-11-15(17(20)21)18-19(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)/p-1

2.1.3 InChIKey

MMTUBBDWYWRICU-UHFFFAOYSA-M

2.1.4 SMILES

COC1=CC=C(C=C1)C2=CC(=NN2C3=CC=CC=C3)C(=O)[O-]

2.2 Molecular Formula

C17H13N2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
293.30 g/mol
Property Name
XLogP3-AA
Property Value
4
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
293.09261728 g/mol
Property Name
Monoisotopic Mass
Property Value
293.09261728 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.2 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
371
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