3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane

C19H33F2N3O2 — CID 169140909

IUPAC3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane
SMILESCC.CCC(C)CC(C)C/C=C/NC(=O)c1cc(OCC(F)F)nn1C
InChIInChI=1S/C17H27F2N3O2.C2H6/c1-5-12(2)9-13(3)7-6-8-20-17(23)14-10-16(21-22(14)4)24-11-15(18)19;1-2/h6,8,10,12-13,15H,5,7,9,11H2,1-4H3,(H,20,23);1-2H3/b8-6+;
InChIKeyRBWMBGVAQBGFOS-WVLIHFOGSA-N
MW373.49 g/mol
LogP4.80
Rot. Bonds10

About 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane

3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane (PubChem CID 169140909) has the molecular formula C19H33F2N3O2 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane
PubChem CID169140909
Molecular FormulaC19H33F2N3O2
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane
SMILESCC.CCC(C)CC(C)C/C=C/NC(=O)c1cc(OCC(F)F)nn1C
InChIInChI=1S/C17H27F2N3O2.C2H6/c1-5-12(2)9-13(3)7-6-8-20-17(23)14-10-16(21-22(14)4)24-11-15(18)19;1-2/h6,8,10,12-13,15H,5,7,9,11H2,1-4H3,(H,20,23);1-2H3/b8-6+;
InChIKeyRBWMBGVAQBGFOS-WVLIHFOGSA-N
XLogP4.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane (CID 169140909) is 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane is CC.CCC(C)CC(C)C/C=C/NC(=O)c1cc(OCC(F)F)nn1C.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane?
The InChIKey is RBWMBGVAQBGFOS-WVLIHFOGSA-N. The full InChI is InChI=1S/C17H27F2N3O2.C2H6/c1-5-12(2)9-13(3)7-6-8-20-17(23)14-10-16(21-22(14)4)24-11-15(18)19;1-2/h6,8,10,12-13,15H,5,7,9,11H2,1-4H3,(H,20,23);1-2H3/b8-6+;.
What are the key properties of 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane?
3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane has a molecular weight of 373.49 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[(E)-4,6-dimethyloct-1-enyl]-1-methylpyrazole-5-carboxamide;ethane is sourced from PubChem (CID 169140909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).