2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane

C21H21F4N3O3 — CID 144864732

IUPAC2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
SMILESCC.CN1NC(C(=O)CNc2c(F)cccc2F)C=C1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H15F4N3O3.C2H6/c1-26-14(10-5-6-16-17(7-10)29-19(22,23)28-16)8-13(25-26)15(27)9-24-18-11(20)3-2-4-12(18)21;1-2/h2-8,13,24-25H,9H2,1H3;1-2H3
InChIKeyFWBDEEDTZUTHPL-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.15
Rot. Bonds5

About 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane

2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane (PubChem CID 144864732) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
PubChem CID144864732
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Name2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
SMILESCC.CN1NC(C(=O)CNc2c(F)cccc2F)C=C1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H15F4N3O3.C2H6/c1-26-14(10-5-6-16-17(7-10)29-19(22,23)28-16)8-13(25-26)15(27)9-24-18-11(20)3-2-4-12(18)21;1-2/h2-8,13,24-25H,9H2,1H3;1-2H3
InChIKeyFWBDEEDTZUTHPL-UHFFFAOYSA-N
XLogP4.15
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
The IUPAC name of 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane (CID 144864732) is 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane.
What is the SMILES notation for 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
The canonical SMILES for 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane is CC.CN1NC(C(=O)CNc2c(F)cccc2F)C=C1c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
The InChIKey is FWBDEEDTZUTHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3.C2H6/c1-26-14(10-5-6-16-17(7-10)29-19(22,23)28-16)8-13(25-26)15(27)9-24-18-11(20)3-2-4-12(18)21;1-2/h2-8,13,24-25H,9H2,1H3;1-2H3.
What are the key properties of 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane has a molecular weight of 439.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane is sourced from PubChem (CID 144864732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).