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162758-35-2 | 1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-
CAS No: 162758-35-2 Catalog No: AG001TE6 MDL No:MFCD06411080
Product Description
Catalog Number:
AG001TE6
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-
CAS Number:
162758-35-2
Molecular Formula:
C17H11Cl3N2O2
Molecular Weight:
381.6404
MDL Number:
MFCD06411080
IUPAC Name:
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C17H11Cl3N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24)
InChI Key:
CYAYCOCJAVHQSD-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)O
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.989g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
381.637g/mol
Monoisotopic Mass:
379.989g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
Literature
| Title | Journal |
|---|---|
| 5-(4-Chloro-phen-yl)-1-(2,4-dichloro-phen-yl)-4-methyl-1H-pyrazole-3-carboxylic acid. | Acta crystallographica. Section E, Structure reports online 20081201 |
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