4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole

C19H14Cl3F3N2OS — CID 3528441

IUPAC4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CSCc2ccccc2Cl)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3F3N2OS/c1-27-18(28-16-7-6-12(20)8-15(16)22)13(17(26-27)19(23,24)25)10-29-9-11-4-2-3-5-14(11)21/h2-8H,9-10H2,1H3
InChIKeyOZQMXHZWPNWTNW-UHFFFAOYSA-N
MW481.75 g/mol
LogP7.62
Rot. Bonds6

About 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole

4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 3528441) has the molecular formula C19H14Cl3F3N2OS and a molecular weight of 481.75 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID3528441
Molecular FormulaC19H14Cl3F3N2OS
Molecular Weight481.75 g/mol
Exact Mass479.98
IUPAC Name4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CSCc2ccccc2Cl)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3F3N2OS/c1-27-18(28-16-7-6-12(20)8-15(16)22)13(17(26-27)19(23,24)25)10-29-9-11-4-2-3-5-14(11)21/h2-8H,9-10H2,1H3
InChIKeyOZQMXHZWPNWTNW-UHFFFAOYSA-N
XLogP7.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.75
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole (CID 3528441) is 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(CSCc2ccccc2Cl)c1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is OZQMXHZWPNWTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3F3N2OS/c1-27-18(28-16-7-6-12(20)8-15(16)22)13(17(26-27)19(23,24)25)10-29-9-11-4-2-3-5-14(11)21/h2-8H,9-10H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 481.75 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 3528441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).