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1H-Pyrazole, 1,1'-(1,4-butanediyl)bis[3-(chloromethyl)-5-methyl- structure
1H-Pyrazole, 1,1'-(1,4-butanediyl)bis[3-(chloromethyl)-5-methyl- structure

1H-Pyrazole, 1,1'-(1,4-butanediyl)bis[3-(chloromethyl)-5-methyl-

Iupac Name:(3R)-3-[[(1R)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CAS No.:1169707-30-5
Molecular Weight:511.472
1. Names and Identifiers
1.1 Name
1H-Pyrazole, 1,1'-(1,4-butanediyl)bis[3-(chloromethyl)-5-methyl-
1.2 CAS No.
1169707-30-5
1.3 CID
51001609
1.4 Molecular Formula
C23H34SI2 (isomer)
1.5 Inchi
InChI=1S/C24H23F6N5O/c1-14(15-5-3-2-4-6-15)31-17(9-16-10-19(26)20(27)12-18(16)25)11-22(36)34-7-8-35-21(13-34)32-33-23(35)24(28,29)30/h2-6,10,12,14,17,31H,7-9,11,13H2,1H3/t14-,17-/m1/s1
1.6 InChkey
SSZKHYNLDAUWPS-RHSMWYFYSA-N
1.7 Canonical Smiles
CC(C1=CC=CC=C1)NC(CC2=CC(=C(C=C2F)F)F)CC(=O)N3CCN4C(=NN=C4C(F)(F)F)C3
1.8 Isomers Smiles
C[C@H](C1=CC=CC=C1)N[C@H](CC2=CC(=C(C=C2F)F)F)CC(=O)N3CCN4C(=NN=C4C(F)(F)F)C3
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:511.472g/mol
  • Molecular Formula:C23H34SI2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:511.18067935
  • Monoisotopic Mass:511.18067935
  • Complexity:738
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:63
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
4. Recommended Suppliers
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1169707-30-5
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/26
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