1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone

C19H24F2N4O2 — CID 54673647

IUPAC1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C19H24F2N4O2/c1-14-11-16(22-25(14)17-3-4-18(20)19(21)12-17)13-27-10-9-23-5-7-24(8-6-23)15(2)26/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyJIIXEYJORCTKCB-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.14
Rot. Bonds6

About 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 54673647) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID54673647
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C19H24F2N4O2/c1-14-11-16(22-25(14)17-3-4-18(20)19(21)12-17)13-27-10-9-23-5-7-24(8-6-23)15(2)26/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyJIIXEYJORCTKCB-UHFFFAOYSA-N
XLogP2.14
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone (CID 54673647) is 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is JIIXEYJORCTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-14-11-16(22-25(14)17-3-4-18(20)19(21)12-17)13-27-10-9-23-5-7-24(8-6-23)15(2)26/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 378.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54673647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).