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4-Bromo-1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine

PubChem CID
61177140
Structure
4-Bromo-1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine_small.png
4-Bromo-1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine_3D_Structure.png
Molecular Formula
Synonyms
  • 1249212-62-1
  • 4-BROMO-1-(PYRIDIN-3-YLMETHYL)-1H-PYRAZOL-3-AMINE
  • DTXSID701238708
  • AKOS010424178
  • EN300-1108317
Molecular Weight
253.10 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Bromo-1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-1-(pyridin-3-ylmethyl)pyrazol-3-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C9H9BrN4/c10-8-6-14(13-9(8)11)5-7-2-1-3-12-4-7/h1-4,6H,5H2,(H2,11,13)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=CN=C1)CN2C=C(C(=N2)N)Br
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C9H9BrN4
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
253.10 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.1
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
252.00106 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
252.00106 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
56.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
190
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 2012.05.21)

5 Chemical Vendors

6 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/
    4-Bromo-1-(3-pyridinylmethyl)-1H-pyrazol-3-amine
    https://commonchemistry.cas.org/detail?cas_rn=1249212-62-1
  2. EPA DSSTox
    4-Bromo-1-(3-pyridinylmethyl)-1H-pyrazol-3-amine
    https://comptox.epa.gov/dashboard/DTXSID701238708
  3. PubChem
CONTENTS