[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate

C19H14F4N2O4S — CID 70299719

IUPAC[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate
SMILESCC(=O)OCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4N2O4S/c1-11(26)29-10-30(27,28)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(25-24-17)19(21,22)23/h2-9H,10H2,1H3,(H,24,25)
InChIKeyLRSUZLVJPKNUHX-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.20
Rot. Bonds5

About [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate

[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate (PubChem CID 70299719) has the molecular formula C19H14F4N2O4S and a molecular weight of 442.39 g/mol. Its IUPAC name is [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate.

Molecular Properties

Compound Name[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate
PubChem CID70299719
Molecular FormulaC19H14F4N2O4S
Molecular Weight442.39 g/mol
Exact Mass442.06
IUPAC Name[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate
SMILESCC(=O)OCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4N2O4S/c1-11(26)29-10-30(27,28)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(25-24-17)19(21,22)23/h2-9H,10H2,1H3,(H,24,25)
InChIKeyLRSUZLVJPKNUHX-UHFFFAOYSA-N
XLogP4.20
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate?
The IUPAC name of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate (CID 70299719) is [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate.
What is the SMILES notation for [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate?
The canonical SMILES for [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate is CC(=O)OCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate?
The InChIKey is LRSUZLVJPKNUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O4S/c1-11(26)29-10-30(27,28)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(25-24-17)19(21,22)23/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate?
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate has a molecular weight of 442.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate is sourced from PubChem (CID 70299719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).