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158941-22-1 | 1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-, ethyl ester
CAS No: 158941-22-1 Catalog No: AG001R12 MDL No:
Product Description
Catalog Number:
AG001R12
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-, ethyl ester
CAS Number:
158941-22-1
Molecular Formula:
C19H15Cl3N2O2
Molecular Weight:
409.6936
IUPAC Name:
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
InChI:
InChI=1S/C19H15Cl3N2O2/c1-3-26-19(25)17-11(2)18(12-4-6-13(20)7-5-12)24(23-17)16-9-8-14(21)10-15(16)22/h4-10H,3H2,1-2H3
InChI Key:
HLDURSRJCIWNKA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.02g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.691g/mol
Monoisotopic Mass:
408.02g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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