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Cambridge id 6966690

PubChem CID
23904184
Structure
Cambridge id 6966690_small.png
Cambridge id 6966690_3D_Structure.png
Molecular Formula
Synonyms
  • Cambridge id 6966690
  • Oprea1_037622
  • Oprea1_602437
  • DTXSID001133408
  • 484049-06-1
Molecular Weight
321.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-02-20
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cambridge id 6966690.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-methyl-2-(1-methylbenzimidazol-2-yl)pyrazol-3-yl]furan-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C17H15N5O2/c1-11-10-15(19-16(23)14-8-5-9-24-14)22(20-11)17-18-12-6-3-4-7-13(12)21(17)2/h3-10H,1-2H3,(H,19,23)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SWNYBZGAZGPDNL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=NN(C(=C1)NC(=O)C2=CC=CO2)C3=NC4=CC=CC=C4N3C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C17H15N5O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance 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
321.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
321.12257474 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
321.12257474 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
476
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
0
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 2019.01.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    N-[3-Methyl-1-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-2-furancarboxamide
    https://commonchemistry.cas.org/detail?cas_rn=484049-06-1
  2. EPA DSSTox
    N-[3-Methyl-1-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]-2-furancarboxamide
    https://comptox.epa.gov/dashboard/DTXSID001133408
  3. PubChem
CONTENTS