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5-(2-chloropyridin-3-yl)-6-methyl-1H-indazole structure
5-(2-chloropyridin-3-yl)-6-methyl-1H-indazole structure

5-(2-chloropyridin-3-yl)-6-methyl-1H-indazole

Iupac Name:2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
CAS No.: 256477-09-5
Molecular Weight:385.82594
Modify Date.: 2022-03-30 15:21
1. Names and Identifiers
1.1 Name
5-(2-chloropyridin-3-yl)-6-methyl-1H-indazole
1.2 Synonyms

1H-Indazole, 5-(2-c 5-(2-Chlor-3-pyridi 5-(2-Chloro-3-pyrid

1.3 CAS No.
256477-09-5
1.4 CID
9952109
1.5 Molecular Formula
C11H15NO (isomer)
1.6 Inchi
InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
1.7 InChkey
XSDAXWRCPTYNOD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl
1.9 Isomers Smiles
CC(C)(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl
2. Properties
3.1 Boiling point
452.2±45.0 °C at 760 mmHg (Predicted)
3.1 Flash Point
251.1±24.6 °C (Predicted)
3. Computational chemical data
  • Molecular Weight: 385.82594g/mol
  • Molecular Formula: C11H15NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.7
  • Exact Mass: 385.0611529
  • Monoisotopic Mass: 385.0611529
  • Complexity: 644
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 169
  • Heavy Atom Count: 25
  • 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
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