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

C14H12ClF3N2O4S — CID 1478764

IUPAC[5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClF3N2O4S/c1-8(21)24-7-11-12(14(16,17)18)19-20(2)13(11)25(22,23)10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3
InChIKeyZAPZSXYGSPGICU-UHFFFAOYSA-N
MW396.77 g/mol
LogP2.99
Rot. Bonds4

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

[5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (PubChem CID 1478764) has the molecular formula C14H12ClF3N2O4S and a molecular weight of 396.77 g/mol. Its IUPAC name is [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
PubChem CID1478764
Molecular FormulaC14H12ClF3N2O4S
Molecular Weight396.77 g/mol
Exact Mass396.02
IUPAC Name[5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(C(F)(F)F)nn(C)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClF3N2O4S/c1-8(21)24-7-11-12(14(16,17)18)19-20(2)13(11)25(22,23)10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3
InChIKeyZAPZSXYGSPGICU-UHFFFAOYSA-N
XLogP2.99
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The IUPAC name of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate (CID 1478764) is [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate.
What is the SMILES notation for [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The canonical SMILES for [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is CC(=O)OCc1c(C(F)(F)F)nn(C)c1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
The InChIKey is ZAPZSXYGSPGICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4S/c1-8(21)24-7-11-12(14(16,17)18)19-20(2)13(11)25(22,23)10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate?
[5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate has a molecular weight of 396.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate is sourced from PubChem (CID 1478764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).