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5-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridazin-3(2H)-one structure
5-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridazin-3(2H)-one structure

5-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridazin-3(2H)-one

Iupac Name:dioxouranium; formic acid
CAS No.: 16984-59-1
Molecular Weight:362.07847
Modify Date.: 2022-02-11 21:45
1. Names and Identifiers
1.1 Name
5-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridazin-3(2H)-one
1.2 CAS No.
16984-59-1
1.3 CID
86897
1.4 Molecular Formula
C13H18N2O3 (isomer)
1.5 Inchi
InChI=1S/2CH2O2.2O.U/c2*2-1-3;;;/h2*1H,(H,2,3);;;
1.6 InChkey
SFIHWLKHBCDNCE-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=O)O.C(=O)O.O=[U]=O
1.8 Isomers Smiles
C(=O)O.C(=O)O.O=[U]=O
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Flash Point
165.0±26.5 °C (Predicted)
3.1 Vapour pressure
36.5mmHg at 25°C
3.1 PSA
108.74
3. Computational chemical data
  • Molecular Weight: 362.07847g/mol
  • Molecular Formula: C13H18N2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 362.05157
  • Monoisotopic Mass: 362.05157
  • Complexity: 71.5
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 109
  • Heavy Atom Count: 9
  • 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: 3
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