1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone

C18H10Cl3F3N2O — CID 71654208

IUPAC1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1c(C(=O)C(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H10Cl3F3N2O/c1-9-15(17(27)18(22,23)24)25-26(14-7-6-12(20)8-13(14)21)16(9)10-2-4-11(19)5-3-10/h2-8H,1H3
InChIKeyIDRXODIXJCIHMG-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.55
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone

1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 71654208) has the molecular formula C18H10Cl3F3N2O and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
PubChem CID71654208
Molecular FormulaC18H10Cl3F3N2O
Molecular Weight433.64 g/mol
Exact Mass431.98
IUPAC Name1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1c(C(=O)C(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H10Cl3F3N2O/c1-9-15(17(27)18(22,23)24)25-26(14-7-6-12(20)8-13(14)21)16(9)10-2-4-11(19)5-3-10/h2-8H,1H3
InChIKeyIDRXODIXJCIHMG-UHFFFAOYSA-N
XLogP6.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid
CID 69235906
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methylpyrazole-3-carboxamide
CID 118923029
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652126
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]ethanol
CID 123417609

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone (CID 71654208) is 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone is Cc1c(C(=O)C(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is IDRXODIXJCIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3F3N2O/c1-9-15(17(27)18(22,23)24)25-26(14-7-6-12(20)8-13(14)21)16(9)10-2-4-11(19)5-3-10/h2-8H,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone?
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 433.64 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 71654208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).