[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate

C14H10Cl3F3N2O2S — CID 1475930

IUPAC[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate
SMILESCn1nc(C(F)(F)F)c(COC(=O)C(Cl)Cl)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H10Cl3F3N2O2S/c1-22-12(25-8-4-2-7(15)3-5-8)9(6-24-13(23)11(16)17)10(21-22)14(18,19)20/h2-5,11H,6H2,1H3
InChIKeyZHACRGJGPGESTM-UHFFFAOYSA-N
MW433.67 g/mol
LogP5.09
Rot. Bonds5

About [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate

[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate (PubChem CID 1475930) has the molecular formula C14H10Cl3F3N2O2S and a molecular weight of 433.67 g/mol. Its IUPAC name is [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate
PubChem CID1475930
Molecular FormulaC14H10Cl3F3N2O2S
Molecular Weight433.67 g/mol
Exact Mass431.95
IUPAC Name[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate
SMILESCn1nc(C(F)(F)F)c(COC(=O)C(Cl)Cl)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H10Cl3F3N2O2S/c1-22-12(25-8-4-2-7(15)3-5-8)9(6-24-13(23)11(16)17)10(21-22)14(18,19)20/h2-5,11H,6H2,1H3
InChIKeyZHACRGJGPGESTM-UHFFFAOYSA-N
XLogP5.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate?
The IUPAC name of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate (CID 1475930) is [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate.
What is the SMILES notation for [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate?
The canonical SMILES for [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate is Cn1nc(C(F)(F)F)c(COC(=O)C(Cl)Cl)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate?
The InChIKey is ZHACRGJGPGESTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F3N2O2S/c1-22-12(25-8-4-2-7(15)3-5-8)9(6-24-13(23)11(16)17)10(21-22)14(18,19)20/h2-5,11H,6H2,1H3.
What are the key properties of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate?
[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate has a molecular weight of 433.67 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2,2-dichloroacetate is sourced from PubChem (CID 1475930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).