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CID 46880741

PubChem CID
46880741
Structure
CID 46880741_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
324.33 g/mol
Dates
  • Create:
    2010-09-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46880741.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)hydrazinyl]pyrazol-3-one

2.1.2 InChI

InChI=1S/C17H16N4O3/c1-23-13-7-3-5-11(9-13)15-16(17(22)21-19-15)20-18-12-6-4-8-14(10-12)24-2/h3-10,18H,1-2H3,(H,20,21,22)

2.1.3 InChIKey

BKQHWGMQXNFZBZ-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC(=C1)C2=C(C(=O)N=N2)NNC3=CC(=CC=C3)OC

2.2 Molecular Formula

C17H16N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
324.33 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
324.12224039 g/mol
Property Name
Monoisotopic Mass
Property Value
324.12224039 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.3 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
520
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