[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C21H26ClN3O4 — CID 4884315

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C21H26ClN3O4/c1-13-9-24(10-14(2)29-13)19(26)12-28-21(27)20-15(3)23-25(16(20)4)11-17-7-5-6-8-18(17)22/h5-8,13-14H,9-12H2,1-4H3
InChIKeyUELIUZUVPPIHIA-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.99
Rot. Bonds5

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 4884315) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID4884315
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C21H26ClN3O4/c1-13-9-24(10-14(2)29-13)19(26)12-28-21(27)20-15(3)23-25(16(20)4)11-17-7-5-6-8-18(17)22/h5-8,13-14H,9-12H2,1-4H3
InChIKeyUELIUZUVPPIHIA-UHFFFAOYSA-N
XLogP2.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 4884315) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CC(C)OC(C)C1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is UELIUZUVPPIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13-9-24(10-14(2)29-13)19(26)12-28-21(27)20-15(3)23-25(16(20)4)11-17-7-5-6-8-18(17)22/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 4884315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).