[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate

C15H12F6N2O2S — CID 1475906

IUPAC[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F6N2O2S/c1-8(24)25-7-11-12(15(19,20)21)22-23(2)13(11)26-10-5-3-4-9(6-10)14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyMXIQLAIMHALPKF-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.67
Rot. Bonds4

About [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate

[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate (PubChem CID 1475906) has the molecular formula C15H12F6N2O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate
PubChem CID1475906
Molecular FormulaC15H12F6N2O2S
Molecular Weight398.33 g/mol
Exact Mass398.05
IUPAC Name[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F6N2O2S/c1-8(24)25-7-11-12(15(19,20)21)22-23(2)13(11)26-10-5-3-4-9(6-10)14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyMXIQLAIMHALPKF-UHFFFAOYSA-N
XLogP4.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate (CID 1475906) is [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate is CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate?
The InChIKey is MXIQLAIMHALPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2S/c1-8(24)25-7-11-12(15(19,20)21)22-23(2)13(11)26-10-5-3-4-9(6-10)14(16,17)18/h3-6H,7H2,1-2H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate?
[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate has a molecular weight of 398.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate is sourced from PubChem (CID 1475906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).