1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone

C19H24Cl2N4O2 — CID 54673482

IUPAC1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H24Cl2N4O2/c1-14-11-16(22-25(14)17-3-4-18(20)19(21)12-17)13-27-10-9-23-5-7-24(8-6-23)15(2)26/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyBCRJCZJYJXNRQO-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.17
Rot. Bonds6

About 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 54673482) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID54673482
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H24Cl2N4O2/c1-14-11-16(22-25(14)17-3-4-18(20)19(21)12-17)13-27-10-9-23-5-7-24(8-6-23)15(2)26/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyBCRJCZJYJXNRQO-UHFFFAOYSA-N
XLogP3.17
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.17
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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Related Compounds

1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 54673647
4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]morpholine
CID 54673475
1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
CID 24743842
4-[2-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]ethoxy]ethyl]morpholine
CID 54673778
1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane
CID 142375217
1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole;hydrochloride
CID 67203920
1-[4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethoxy)butyl]piperazin-1-yl]ethanone
CID 123849625
1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]pyrrolidin-3-amine
CID 11595561
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
1-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]piperidine
CID 24957018
3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole
CID 71503614
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 136521082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone (CID 54673482) is 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is BCRJCZJYJXNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2/c1-14-11-16(22-25(14)17-3-4-18(20)19(21)12-17)13-27-10-9-23-5-7-24(8-6-23)15(2)26/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of 1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 411.33 g/mol, XLogP of 3.17, 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-dichlorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54673482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).