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2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide

PubChem CID
6870053
Structure
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide_small.png
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide_3D_Structure.png
Molecular Formula
Synonyms
  • SMR000145325
  • MLS000551400
  • (5-Oxo-2,5-dihydro-1H-pyrazol-3-yl)-acetic acid [(E)-3-phenyl-prop-2-en-(E)-ylidene]-hydrazide
  • 2-(5-HYDROXY-1H-PYRAZOL-3-YL)-N'-[(1E,2E)-3-PHENYLPROP-2-EN-1-YLIDENE]ACETOHYDRAZIDE
  • MLS000521386
Molecular Weight
270.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-07-03
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H14N4O2/c19-13(9-12-10-14(20)18-16-12)17-15-8-4-7-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,17,19)(H2,16,18,20)/b7-4+,15-8+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FYVVJTZSEOXUIW-DUEVJXGLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)/C=C/C=N/NC(=O)CC2=CC(=O)NN2
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C14H14N4O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
270.11167570 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
270.11167570 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
82.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
448
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Interactions and Pathways

6.1 Chemical-Target Interactions

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Drug Gene Interaction database (DGIdb)
    LICENSE
    The data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.
    http://www.dgidb.org/downloads
  3. PubChem
CONTENTS