1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid

C20H23Cl2N3O6 — CID 24743740

IUPAC1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid
SMILESCC(=O)C1CCN(CCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21Cl2N3O2.C2H2O4/c1-13(24)14-4-7-22(8-5-14)10-11-25-18-6-9-23(21-18)15-2-3-16(19)17(20)12-15;3-1(4)2(5)6/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyPLLFQEHZMRITDA-UHFFFAOYSA-N
MW472.33 g/mol
LogP3.01
Rot. Bonds6

About 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid

1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid (PubChem CID 24743740) has the molecular formula C20H23Cl2N3O6 and a molecular weight of 472.33 g/mol. Its IUPAC name is 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid
PubChem CID24743740
Molecular FormulaC20H23Cl2N3O6
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Name1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid
SMILESCC(=O)C1CCN(CCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21Cl2N3O2.C2H2O4/c1-13(24)14-4-7-22(8-5-14)10-11-25-18-6-9-23(21-18)15-2-3-16(19)17(20)12-15;3-1(4)2(5)6/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyPLLFQEHZMRITDA-UHFFFAOYSA-N
XLogP3.01
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidine
CID 11667265
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
CID 11674772
4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]morpholine;hydrochloride
CID 67204666
1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid
CID 91562464
4-[2-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethoxy]ethyl]morpholine
CID 24739749
2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
CID 118893604
1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid
CID 66781388
2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
CID 91196794
1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole;hydrochloride
CID 67203920
1-[2-[1-(3,4-dichlorophenyl)-5-propan-2-ylpyrazol-3-yl]oxyethyl]piperidine
CID 11689464
1-(3,4-dichlorophenyl)-5-propan-2-yl-3-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 11689185
1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]pyrrolidin-3-amine
CID 11595561

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid?
The IUPAC name of 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid (CID 24743740) is 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid is CC(=O)C1CCN(CCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid?
The InChIKey is PLLFQEHZMRITDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2.C2H2O4/c1-13(24)14-4-7-22(8-5-14)10-11-25-18-6-9-23(21-18)15-2-3-16(19)17(20)12-15;3-1(4)2(5)6/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid?
1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid has a molecular weight of 472.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid is sourced from PubChem (CID 24743740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).