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CID 40429438

PubChem CID
40429438
Structure
CID 40429438_small.png
Molecular Formula
Status
Non-live
Molecular Weight
263.27 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40429438.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,5-diphenylpyrazole-4-carboxylate

2.1.2 InChI

InChI=1S/C16H12N2O2/c19-16(20)14-11-17-18(13-9-5-2-6-10-13)15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20)/p-1

2.1.3 InChIKey

XFYHUVOWHZCRFB-UHFFFAOYSA-M

2.1.4 SMILES

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

2.2 Molecular Formula

C16H11N2O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
263.27 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
263.082052598 g/mol
Property Name
Monoisotopic Mass
Property Value
263.082052598 g/mol
Property Name
Topological Polar Surface Area
Property Value
58 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
330
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