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1H-Pyrazole-1-propanoic acid,4-bromo-3-(3,5-dichlorophenyl)-a-(methoxymethylene)-5-methyl-,methyl ester structure
1H-Pyrazole-1-propanoic acid,4-bromo-3-(3,5-dichlorophenyl)-a-(methoxymethylene)-5-methyl-,methyl ester structure

1H-Pyrazole-1-propanoic acid,4-bromo-3-(3,5-dichlorophenyl)-a-(methoxymethylene)-5-methyl-,methyl ester

CAS No.:444313-53-5
Molecular Weight:827.991466
1. Names and Identifiers
1.1 Name
1H-Pyrazole-1-propanoic acid,4-bromo-3-(3,5-dichlorophenyl)-a-(methoxymethylene)-5-methyl-,methyl ester
1.2 CAS No.
444313-53-5
1.3 CID
9832423
1.4 Molecular Formula
C23H26CLN3O3 (isomer)
1.5 Inchi
InChI=1S/C25H38O5.C24H21F2NO3/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;1-12,21-23,28-29H,13-14H2/t15-,16-,18+,19+,20-,21-,23-;21-,22+,23-/m01/s1
1.6 InChkey
PNAMDJVUJCJOIX-IUNFJCKHSA-N
1.7 Canonical Smiles
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
1.8 Isomers Smiles
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:827.991466g/mol
  • Molecular Formula:C23H26CLN3O3
  • Exact Mass:827.420874
  • Monoisotopic Mass:827.420874
  • Complexity:1270
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:134
  • Heavy Atom Count:60
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
4. Similar Structures Products