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N-(2,3-difluorobenzyl)-1-ethyl-3-methyl-1H-pyrazol-4-amine structure
N-(2,3-difluorobenzyl)-1-ethyl-3-methyl-1H-pyrazol-4-amine structure

N-(2,3-difluorobenzyl)-1-ethyl-3-methyl-1H-pyrazol-4-amine

Iupac Name:ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-(diphenylcarbamoyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CAS No.:900161-12-8
Molecular Weight:490.6
1. Names and Identifiers
1.1 Name
N-(2,3-difluorobenzyl)-1-ethyl-3-methyl-1H-pyrazol-4-amine
1.2 CAS No.
900161-12-8
1.3 CID
25242266
1.4 Molecular Formula
C12H10N2 (isomer)
1.5 Inchi
InChI=1S/C29H34N2O5/c1-3-35-29(34)30-20-14-15-23-19(16-20)17-24-25(18(2)36-28(24)33)26(23)27(32)31(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,23-26H,3,14-17H2,1-2H3,(H,30,34)/t18-,19+,20-,23-,24-,25-,26+/m1/s1
1.6 InChkey
QIHOOQHZKUMXOB-RBNACLDASA-N
1.7 Canonical Smiles
CCOC(=O)NC1CCC2C(C1)CC3C(C2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)C(OC3=O)C
1.8 Isomers Smiles
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)[C@H](OC3=O)C
2. Computational chemical data
  • Molecular Weight:490.6g/mol
  • Molecular Formula:C12H10N2
  • Compound Is Canonicalized:True
  • Exact Mass:490.247
  • Monoisotopic Mass:490.247
  • Complexity:788
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:7
  • 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGAAAAAAEjBQAAAHgAQAAAADTzhkAYyyIPABACI ACXSWACCAAAhAgAIiIEIZIkIIHLAkZGOIAhklgDIyAe63/KOgAAAAAAAAACQAASAACAAAAAAAAAA AA==
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