4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

C14H21F3N4O — CID 126802512

IUPAC4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
SMILESCCn1nc(C)c(CN2CCN(CC(F)(F)F)C(=O)C2)c1C
InChIInChI=1S/C14H21F3N4O/c1-4-21-11(3)12(10(2)18-21)7-19-5-6-20(13(22)8-19)9-14(15,16)17/h4-9H2,1-3H3
InChIKeyLWXQSRREVAAYTJ-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.73
Rot. Bonds4

About 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (PubChem CID 126802512) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
PubChem CID126802512
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
SMILESCCn1nc(C)c(CN2CCN(CC(F)(F)F)C(=O)C2)c1C
InChIInChI=1S/C14H21F3N4O/c1-4-21-11(3)12(10(2)18-21)7-19-5-6-20(13(22)8-19)9-14(15,16)17/h4-9H2,1-3H3
InChIKeyLWXQSRREVAAYTJ-UHFFFAOYSA-N
XLogP1.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The IUPAC name of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (CID 126802512) is 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.
What is the SMILES notation for 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The canonical SMILES for 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is CCn1nc(C)c(CN2CCN(CC(F)(F)F)C(=O)C2)c1C.
What is the InChIKey of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The InChIKey is LWXQSRREVAAYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-4-21-11(3)12(10(2)18-21)7-19-5-6-20(13(22)8-19)9-14(15,16)17/h4-9H2,1-3H3.
What are the key properties of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one has a molecular weight of 318.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is sourced from PubChem (CID 126802512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).