2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone

C17H27F2N3O — CID 71870606

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone
SMILESCCCC1C(C)CCCN1C(=O)Cc1c(C)nn(C(F)F)c1C
InChIInChI=1S/C17H27F2N3O/c1-5-7-15-11(2)8-6-9-21(15)16(23)10-14-12(3)20-22(13(14)4)17(18)19/h11,15,17H,5-10H2,1-4H3
InChIKeyCJHNUCCLLIYFOP-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.86
Rot. Bonds5

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone (PubChem CID 71870606) has the molecular formula C17H27F2N3O and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone
PubChem CID71870606
Molecular FormulaC17H27F2N3O
Molecular Weight327.42 g/mol
Exact Mass327.21
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone
SMILESCCCC1C(C)CCCN1C(=O)Cc1c(C)nn(C(F)F)c1C
InChIInChI=1S/C17H27F2N3O/c1-5-7-15-11(2)8-6-9-21(15)16(23)10-14-12(3)20-22(13(14)4)17(18)19/h11,15,17H,5-10H2,1-4H3
InChIKeyCJHNUCCLLIYFOP-UHFFFAOYSA-N
XLogP3.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone (CID 71870606) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone is CCCC1C(C)CCCN1C(=O)Cc1c(C)nn(C(F)F)c1C.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone?
The InChIKey is CJHNUCCLLIYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O/c1-5-7-15-11(2)8-6-9-21(15)16(23)10-14-12(3)20-22(13(14)4)17(18)19/h11,15,17H,5-10H2,1-4H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone has a molecular weight of 327.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-methyl-2-propylpiperidin-1-yl)ethanone is sourced from PubChem (CID 71870606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).