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

C20H26F2N4O2 — CID 54673646

IUPAC1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C20H26F2N4O2/c1-15-12-17(23-26(15)18-4-5-19(21)20(22)13-18)14-28-11-3-6-24-7-9-25(10-8-24)16(2)27/h4-5,12-13H,3,6-11,14H2,1-2H3
InChIKeyXREIOHKUYLMMNK-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.53
Rot. Bonds7

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

1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone (PubChem CID 54673646) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone
PubChem CID54673646
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C20H26F2N4O2/c1-15-12-17(23-26(15)18-4-5-19(21)20(22)13-18)14-28-11-3-6-24-7-9-25(10-8-24)16(2)27/h4-5,12-13H,3,6-11,14H2,1-2H3
InChIKeyXREIOHKUYLMMNK-UHFFFAOYSA-N
XLogP2.53
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.53
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-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone (CID 54673646) is 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone?
The InChIKey is XREIOHKUYLMMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-15-12-17(23-26(15)18-4-5-19(21)20(22)13-18)14-28-11-3-6-24-7-9-25(10-8-24)16(2)27/h4-5,12-13H,3,6-11,14H2,1-2H3.
What are the key properties of 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone?
1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 392.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54673646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).