methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H12ClF3N2O2S — CID 69411357

IUPACmethyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl
InChIInChI=1S/C14H12ClF3N2O2S/c1-20-12(23-7-8-5-3-4-6-9(8)15)10(13(21)22-2)11(19-20)14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyCVIBIXFUSHRDCF-UHFFFAOYSA-N
MW364.78 g/mol
LogP4.17
Rot. Bonds4

About methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 69411357) has the molecular formula C14H12ClF3N2O2S and a molecular weight of 364.78 g/mol. Its IUPAC name is methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID69411357
Molecular FormulaC14H12ClF3N2O2S
Molecular Weight364.78 g/mol
Exact Mass364.03
IUPAC Namemethyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl
InChIInChI=1S/C14H12ClF3N2O2S/c1-20-12(23-7-8-5-3-4-6-9(8)15)10(13(21)22-2)11(19-20)14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyCVIBIXFUSHRDCF-UHFFFAOYSA-N
XLogP4.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 69411357) is methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is COC(=O)c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl.
What is the InChIKey of methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CVIBIXFUSHRDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2S/c1-20-12(23-7-8-5-3-4-6-9(8)15)10(13(21)22-2)11(19-20)14(16,17)18/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 364.78 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 69411357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).