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

C14H13F3N2O2S — CID 1475905

IUPAC[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1
InChIInChI=1S/C14H13F3N2O2S/c1-9(20)21-8-11-12(14(15,16)17)18-19(2)13(11)22-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyHPIQINNANNSXMO-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.65
Rot. Bonds4

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

[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (PubChem CID 1475905) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
PubChem CID1475905
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1
InChIInChI=1S/C14H13F3N2O2S/c1-9(20)21-8-11-12(14(15,16)17)18-19(2)13(11)22-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyHPIQINNANNSXMO-UHFFFAOYSA-N
XLogP3.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The IUPAC name of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (CID 1475905) is [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.
What is the SMILES notation for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The canonical SMILES for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1.
What is the InChIKey of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The InChIKey is HPIQINNANNSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-9(20)21-8-11-12(14(15,16)17)18-19(2)13(11)22-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate has a molecular weight of 330.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is sourced from PubChem (CID 1475905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).