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6-Bromo-3-methyl-1H-pyrazolo[4,3-c]pyridine

Iupac Name:6-bromo-3-methyl-2H-pyrazolo[4,3-c]pyridine
CAS No.: 1638766-93-4
Molecular Weight:212.05
Modify Date.: 2020-09-23 05:27
1. Names and Identifiers
1.1 Name
6-Bromo-3-methyl-1H-pyrazolo[4,3-c]pyridine
1.2 CAS No.
1638766-93-4
1.3 CID
119022649
1.4 Molecular Formula
C7H6BrN3 (isomer)
1.5 Inchi
InChI=1S/C7H6BrN3/c1-4-5-3-9-7(8)2-6(5)11-10-4/h2-3H,1H3,(H,10,11)
1.6 InChIkey
IDEGMQSTUKVUBK-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C2C=NC(=CC2=NN1)Br
1.8 Isomers Smiles
CC1=C2C=NC(=CC2=NN1)Br
2. Computational chemical data
  • Molecular Weight: 212.05g/mol
  • Molecular Formula: C7H6BrN3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.9
  • Exact Mass: 210.97451
  • Monoisotopic Mass: 210.97451
  • Complexity: 153
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 41.6
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBjAAAAEAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHABYAAABPAjBHgQ+wPJrEACiAzRnRACShCAxAiQQ+SA4ZLgIIOLA0NGEpAhgmADIyhcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Realated Product Infomation