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CID 42181563

PubChem CID
42181563
Structure
CID 42181563_small.png
Molecular Formula
Status
Non-live
Molecular Weight
323.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42181563.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2,5-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

2.1.2 InChI

InChI=1S/C18H16N2O4/c1-23-13-8-9-17(24-2)14(10-13)16-11-15(18(21)22)19-20(16)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)/p-1

2.1.3 InChIKey

UXFZDOLSNWKLNU-UHFFFAOYSA-M

2.1.4 SMILES

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

2.2 Molecular Formula

C18H15N2O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
323.3 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
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
323.10318196 g/mol
Property Name
Monoisotopic Mass
Property Value
323.10318196 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.4 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
422
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