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1H-Pyrazole-1-propanamide, 3-amino-α,4-dimethyl- structure
1H-Pyrazole-1-propanamide, 3-amino-α,4-dimethyl- structure

1H-Pyrazole-1-propanamide, 3-amino-α,4-dimethyl-

CAS No.: 1744-06-5
Molecular Weight:364.24
Modify Date.: 2021-08-10 16:51
1. Names and Identifiers
1.1 Name
1H-Pyrazole-1-propanamide, 3-amino-α,4-dimethyl-
1.2 Synonyms

3-(3-Amino-4-methyl-1h-pyrazol-1-yl)-2-methylpropanamide

1.3 CAS No.
1744-06-5
1.4 CID
154825193
1.5 Molecular Formula
C10H18OS (isomer)
1.6 Inchi
InChI=1S/C15H10F6N2O2/c16-14(17,18)9-3-1-5-11(7-9)22-13(24)23(25)12-6-2-4-10(8-12)15(19,20)21/h1-8,25H,(H,22,24)
1.7 InChkey
WCAKHWXNTVPYMG-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC(=C1)NC(=O)N(C2=CC=CC(=C2)C(F)(F)F)O)C(F)(F)F
1.9 Isomers Smiles
C1=CC(=CC(=C1)NC(=O)N(C2=CC=CC(=C2)C(F)(F)F)O)C(F)(F)F
2. Properties
3.1 Density
1.27±0.1 g/cm3(Predicted)
3.1 Boiling point
343.9±37.0 °C(Predicted)
3.1 pKa
16.21±0.50(Predicted)
3. Computational chemical data
  • Molecular Weight: 364.24g/mol
  • Molecular Formula: C10H18OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.9
  • Exact Mass: 364.06464654
  • Monoisotopic Mass: 364.06464654
  • Complexity: 468
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 52.6
  • 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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