5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole

C18H14F3N3O4S — CID 22086571

IUPAC5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(-c2cc(C(F)(F)F)nn2-c2ccc(OS(N)=O)cc2)ccc2c1OCO2
InChIInChI=1S/C18H14F3N3O4S/c1-10-13(6-7-15-17(10)27-9-26-15)14-8-16(18(19,20)21)23-24(14)11-2-4-12(5-3-11)28-29(22)25/h2-8H,9,22H2,1H3
InChIKeyPLJVRJYTPWLVST-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.51
Rot. Bonds4

About 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole

5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22086571) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22086571
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(-c2cc(C(F)(F)F)nn2-c2ccc(OS(N)=O)cc2)ccc2c1OCO2
InChIInChI=1S/C18H14F3N3O4S/c1-10-13(6-7-15-17(10)27-9-26-15)14-8-16(18(19,20)21)23-24(14)11-2-4-12(5-3-11)28-29(22)25/h2-8H,9,22H2,1H3
InChIKeyPLJVRJYTPWLVST-UHFFFAOYSA-N
XLogP3.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole (CID 22086571) is 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole is Cc1c(-c2cc(C(F)(F)F)nn2-c2ccc(OS(N)=O)cc2)ccc2c1OCO2.
What is the InChIKey of 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is PLJVRJYTPWLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-10-13(6-7-15-17(10)27-9-26-15)14-8-16(18(19,20)21)23-24(14)11-2-4-12(5-3-11)28-29(22)25/h2-8H,9,22H2,1H3.
What are the key properties of 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole?
5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 425.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22086571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).