1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone

C18H21Cl2N3O3 — CID 11618199

IUPAC1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H21Cl2N3O3/c1-12-17(13(2)24)18(26-10-7-22-5-8-25-9-6-22)21-23(12)14-3-4-15(19)16(20)11-14/h3-4,11H,5-10H2,1-2H3
InChIKeyFFDSTJZVYSACEY-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.40
Rot. Bonds6

About 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone

1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone (PubChem CID 11618199) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone
PubChem CID11618199
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H21Cl2N3O3/c1-12-17(13(2)24)18(26-10-7-22-5-8-25-9-6-22)21-23(12)14-3-4-15(19)16(20)11-14/h3-4,11H,5-10H2,1-2H3
InChIKeyFFDSTJZVYSACEY-UHFFFAOYSA-N
XLogP3.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone (CID 11618199) is 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone is CC(=O)c1c(OCCN2CCOCC2)nn(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone?
The InChIKey is FFDSTJZVYSACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-12-17(13(2)24)18(26-10-7-22-5-8-25-9-6-22)21-23(12)14-3-4-15(19)16(20)11-14/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone?
1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone has a molecular weight of 398.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-ylethoxy)pyrazol-4-yl]ethanone is sourced from PubChem (CID 11618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).