2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone

C12H17F3N4O — CID 70851755

IUPAC2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCNCC2)c1C
InChIInChI=1S/C12H17F3N4O/c1-8-9(2)19(17-11(8)12(13,14)15)7-10(20)18-5-3-16-4-6-18/h16H,3-7H2,1-2H3
InChIKeyZENWKZLADHMUAH-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.95
Rot. Bonds2

About 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone

2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone (PubChem CID 70851755) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone
PubChem CID70851755
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCNCC2)c1C
InChIInChI=1S/C12H17F3N4O/c1-8-9(2)19(17-11(8)12(13,14)15)7-10(20)18-5-3-16-4-6-18/h16H,3-7H2,1-2H3
InChIKeyZENWKZLADHMUAH-UHFFFAOYSA-N
XLogP0.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone (CID 70851755) is 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone is Cc1c(C(F)(F)F)nn(CC(=O)N2CCNCC2)c1C.
What is the InChIKey of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is ZENWKZLADHMUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-8-9(2)19(17-11(8)12(13,14)15)7-10(20)18-5-3-16-4-6-18/h16H,3-7H2,1-2H3.
What are the key properties of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone?
2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 290.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 70851755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).