[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate

C15H14ClF3N2O2S — CID 1478807

IUPAC[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N2O2S/c1-9(22)23-7-12-13(15(17,18)19)20-21(2)14(12)24-8-10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyIZDYFWBPMPIHBR-UHFFFAOYSA-N
MW378.80 g/mol
LogP4.45
Rot. Bonds5

About [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate

[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (PubChem CID 1478807) has the molecular formula C15H14ClF3N2O2S and a molecular weight of 378.80 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
PubChem CID1478807
Molecular FormulaC15H14ClF3N2O2S
Molecular Weight378.80 g/mol
Exact Mass378.04
IUPAC Name[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N2O2S/c1-9(22)23-7-12-13(15(17,18)19)20-21(2)14(12)24-8-10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyIZDYFWBPMPIHBR-UHFFFAOYSA-N
XLogP4.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (CID 1478807) is [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.
What is the SMILES notation for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The canonical SMILES for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is CC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The InChIKey is IZDYFWBPMPIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2S/c1-9(22)23-7-12-13(15(17,18)19)20-21(2)14(12)24-8-10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3.
What are the key properties of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate has a molecular weight of 378.80 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is sourced from PubChem (CID 1478807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).