1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C13H19F3N4O — CID 19333978

IUPAC1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCCn1cc(CN2CCN(C(=O)C(F)(F)F)CC2)c(C)n1
InChIInChI=1S/C13H19F3N4O/c1-3-20-9-11(10(2)17-20)8-18-4-6-19(7-5-18)12(21)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyDFUKLPUMMALDRF-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.42
Rot. Bonds3

About 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 19333978) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID19333978
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCCn1cc(CN2CCN(C(=O)C(F)(F)F)CC2)c(C)n1
InChIInChI=1S/C13H19F3N4O/c1-3-20-9-11(10(2)17-20)8-18-4-6-19(7-5-18)12(21)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyDFUKLPUMMALDRF-UHFFFAOYSA-N
XLogP1.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 19333978) is 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is CCn1cc(CN2CCN(C(=O)C(F)(F)F)CC2)c(C)n1.
What is the InChIKey of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is DFUKLPUMMALDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-3-20-9-11(10(2)17-20)8-18-4-6-19(7-5-18)12(21)13(14,15)16/h9H,3-8H2,1-2H3.
What are the key properties of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 304.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19333978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).