1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone

C20H26Cl2N4O2 — CID 24743842

IUPAC1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCCOc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C20H26Cl2N4O2/c1-15-13-20(23-26(15)17-5-6-18(21)19(22)14-17)28-12-4-3-7-24-8-10-25(11-9-24)16(2)27/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyCGKWKMFVQDXGTF-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.81
Rot. Bonds7

About 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone

1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone (PubChem CID 24743842) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
PubChem CID24743842
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCCOc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C20H26Cl2N4O2/c1-15-13-20(23-26(15)17-5-6-18(21)19(22)14-17)28-12-4-3-7-24-8-10-25(11-9-24)16(2)27/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyCGKWKMFVQDXGTF-UHFFFAOYSA-N
XLogP3.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.81
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-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone (CID 24743842) is 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCCOc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone?
The InChIKey is CGKWKMFVQDXGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2/c1-15-13-20(23-26(15)17-5-6-18(21)19(22)14-17)28-12-4-3-7-24-8-10-25(11-9-24)16(2)27/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone?
1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone has a molecular weight of 425.36 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24743842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).