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Home> Encyclopedia > Hot Product Listed T   > T6690586
1241260-60-5 structure

T6690586

Iupac Name:methyl 2-[[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(4-fluorophenyl)propanoate
CAS No.:1241260-60-5
Molecular Weight:367.805
Molecular Formula:C17H19ClFN3O3 (isomer)
Names and Identifiers
Synonyms

MCULE-2072102563 methyl 3-[(5-chloro-1,3-dimethyl-1h-pyrazol-4-yl)formamido]-2-[(4-fluorophenyl)methyl]propanoate MOLPORT-009-100-804 Z826843350

Inchi
InChI=1S/C17H19ClFN3O3/c1-10-14(15(18)22(2)21-10)16(23)20-9-12(17(24)25-3)8-11-4-6-13(19)7-5-11/h4-7,12H,8-9H2,1-3H3,(H,20,23)
InChkey
DQGYWVPXRSMDFH-UHFFFAOYSA-N
Canonical Smiles
CC1=NN(C(=C1C(=O)NCC(CC2=CC=C(C=C2)F)C(=O)OC)Cl)C
Computational chemical data
  • Molecular Weight:367.805g/mol
  • Molecular Formula:C17H19ClFN3O3
  • Compound Is Canonicalized:True
  • Exact Mass:367.11
  • Monoisotopic Mass:367.11
  • Complexity:474
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:73.2A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MQAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIYAAAADQrBni4yiJLIBACq AyXyXACSBAAlhAAY2KE4RtgIIDrB09CEpYhmngDIzUeYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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