1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane

C17H28F3N3O — CID 144862600

IUPAC1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane
SMILESCC.CC(=O)N1CCC(CCn2nc(C(F)(F)F)c(C)c2C)CC1
InChIInChI=1S/C15H22F3N3O.C2H6/c1-10-11(2)21(19-14(10)15(16,17)18)9-6-13-4-7-20(8-5-13)12(3)22;1-2/h13H,4-9H2,1-3H3;1-2H3
InChIKeyDNAOMQOWHQGZIS-UHFFFAOYSA-N
MW347.43 g/mol
LogP4.19
Rot. Bonds3

About 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane

1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane (PubChem CID 144862600) has the molecular formula C17H28F3N3O and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane
PubChem CID144862600
Molecular FormulaC17H28F3N3O
Molecular Weight347.43 g/mol
Exact Mass347.22
IUPAC Name1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane
SMILESCC.CC(=O)N1CCC(CCn2nc(C(F)(F)F)c(C)c2C)CC1
InChIInChI=1S/C15H22F3N3O.C2H6/c1-10-11(2)21(19-14(10)15(16,17)18)9-6-13-4-7-20(8-5-13)12(3)22;1-2/h13H,4-9H2,1-3H3;1-2H3
InChIKeyDNAOMQOWHQGZIS-UHFFFAOYSA-N
XLogP4.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane?
The IUPAC name of 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane (CID 144862600) is 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane is CC.CC(=O)N1CCC(CCn2nc(C(F)(F)F)c(C)c2C)CC1.
What is the InChIKey of 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane?
The InChIKey is DNAOMQOWHQGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.C2H6/c1-10-11(2)21(19-14(10)15(16,17)18)9-6-13-4-7-20(8-5-13)12(3)22;1-2/h13H,4-9H2,1-3H3;1-2H3.
What are the key properties of 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane?
1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane has a molecular weight of 347.43 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperidin-1-yl]ethanone;ethane is sourced from PubChem (CID 144862600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).