4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole

C19H12Cl2F6N2OS — CID 3427069

IUPAC4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole
SMILESCn1nc(C(F)(F)F)c(CSc2c(Cl)cccc2Cl)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12Cl2F6N2OS/c1-29-17(30-11-5-2-4-10(8-11)18(22,23)24)12(16(28-29)19(25,26)27)9-31-15-13(20)6-3-7-14(15)21/h2-8H,9H2,1H3
InChIKeyZULXNJSZOLQTJF-UHFFFAOYSA-N
MW501.28 g/mol
LogP7.85
Rot. Bonds5

About 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole

4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 3427069) has the molecular formula C19H12Cl2F6N2OS and a molecular weight of 501.28 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole
PubChem CID3427069
Molecular FormulaC19H12Cl2F6N2OS
Molecular Weight501.28 g/mol
Exact Mass500.00
IUPAC Name4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole
SMILESCn1nc(C(F)(F)F)c(CSc2c(Cl)cccc2Cl)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12Cl2F6N2OS/c1-29-17(30-11-5-2-4-10(8-11)18(22,23)24)12(16(28-29)19(25,26)27)9-31-15-13(20)6-3-7-14(15)21/h2-8H,9H2,1H3
InChIKeyZULXNJSZOLQTJF-UHFFFAOYSA-N
XLogP7.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.28
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-2-amine
CID 170891001
4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 3528441
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 170874153
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
CID 171832453
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
2-[1-methyl-2-[3-(trifluoromethyl)phenoxy]indol-3-yl]ethanamine
CID 170887839
2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
CID 142698843
2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
5-chloro-2-ethyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-3-carbaldehyde
CID 171832442
2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 18974774
4-methylsulfanyl-2,6-bis[3-(trifluoromethyl)phenoxy]pyridine
CID 21471060

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole (CID 3427069) is 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole is Cn1nc(C(F)(F)F)c(CSc2c(Cl)cccc2Cl)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is ZULXNJSZOLQTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6N2OS/c1-29-17(30-11-5-2-4-10(8-11)18(22,23)24)12(16(28-29)19(25,26)27)9-31-15-13(20)6-3-7-14(15)21/h2-8H,9H2,1H3.
What are the key properties of 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole?
4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 501.28 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)sulfanylmethyl]-1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 3427069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).