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

C20H26F2N4O2 — CID 67991960

IUPAC1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCOC(c2ccc(F)c(F)c2)c2cc(C)[nH]n2)CC1
InChIInChI=1S/C20H26F2N4O2/c1-14-12-19(24-23-14)20(16-4-5-17(21)18(22)13-16)28-11-3-6-25-7-9-26(10-8-25)15(2)27/h4-5,12-13,20H,3,6-11H2,1-2H3,(H,23,24)
InChIKeyPPEOKAXKIZYVPR-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.66
Rot. Bonds7

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

1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone (PubChem CID 67991960) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
PubChem CID67991960
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCOC(c2ccc(F)c(F)c2)c2cc(C)[nH]n2)CC1
InChIInChI=1S/C20H26F2N4O2/c1-14-12-19(24-23-14)20(16-4-5-17(21)18(22)13-16)28-11-3-6-25-7-9-26(10-8-25)15(2)27/h4-5,12-13,20H,3,6-11H2,1-2H3,(H,23,24)
InChIKeyPPEOKAXKIZYVPR-UHFFFAOYSA-N
XLogP2.66
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[(2-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-oxopiperidine-3-carboxamide
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CID 56890166
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CID 45201512
N-[(2S*,4R*,6S*)-2-benzyl-6-(5-tert-butyl-1H-pyrazol-3-yl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50970864
[2-(4-fluorophenyl)morpholin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56876630
[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 71873952
[(2R)-2-phenylmorpholin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 95568921
1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 67991918
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone (CID 67991960) is 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCOC(c2ccc(F)c(F)c2)c2cc(C)[nH]n2)CC1.
What is the InChIKey of 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone?
The InChIKey is PPEOKAXKIZYVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-14-12-19(24-23-14)20(16-4-5-17(21)18(22)13-16)28-11-3-6-25-7-9-26(10-8-25)15(2)27/h4-5,12-13,20H,3,6-11H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone?
1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 392.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67991960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).