1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane

C24H40F2N4O2 — CID 142375217

IUPAC1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C18H22F2N4O2.3C2H6/c1-14(25)23-8-6-22(7-9-23)10-11-26-13-15-4-5-24(21-15)16-2-3-17(19)18(20)12-16;3*1-2/h2-5,12H,6-11,13H2,1H3;3*1-2H3
InChIKeyQBNAHQWAKFGTGC-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane

1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane (PubChem CID 142375217) has the molecular formula C24H40F2N4O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane
PubChem CID142375217
Molecular FormulaC24H40F2N4O2
Molecular Weight454.61 g/mol
Exact Mass454.31
IUPAC Name1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C18H22F2N4O2.3C2H6/c1-14(25)23-8-6-22(7-9-23)10-11-26-13-15-4-5-24(21-15)16-2-3-17(19)18(20)12-16;3*1-2/h2-5,12H,6-11,13H2,1H3;3*1-2H3
InChIKeyQBNAHQWAKFGTGC-UHFFFAOYSA-N
XLogP4.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.91
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)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane?
The IUPAC name of 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane (CID 142375217) is 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane is CC.CC.CC.CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane?
The InChIKey is QBNAHQWAKFGTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2.3C2H6/c1-14(25)23-8-6-22(7-9-23)10-11-26-13-15-4-5-24(21-15)16-2-3-17(19)18(20)12-16;3*1-2/h2-5,12H,6-11,13H2,1H3;3*1-2H3.
What are the key properties of 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane?
1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane has a molecular weight of 454.61 g/mol, XLogP of 4.91, 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)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 142375217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).