[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C17H18ClN3O5 — CID 55480759

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCc1cc(NC(=O)COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1
InChIInChI=1S/C17H18ClN3O5/c1-10-5-14(21(2)20-10)19-15(22)9-26-16(23)8-11-6-12(18)17-13(7-11)24-3-4-25-17/h5-7H,3-4,8-9H2,1-2H3,(H,19,22)
InChIKeyTUJJMWPJSXLDLD-UHFFFAOYSA-N
MW379.80 g/mol
LogP1.88
Rot. Bonds5

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 55480759) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
PubChem CID55480759
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCc1cc(NC(=O)COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1
InChIInChI=1S/C17H18ClN3O5/c1-10-5-14(21(2)20-10)19-15(22)9-26-16(23)8-11-6-12(18)17-13(7-11)24-3-4-25-17/h5-7H,3-4,8-9H2,1-2H3,(H,19,22)
InChIKeyTUJJMWPJSXLDLD-UHFFFAOYSA-N
XLogP1.88
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide
CID 154738725
[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55553497
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55471727
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-propylpyrazol-3-yl)acetamide
CID 38994894
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519291
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 42308204
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 55480759) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is Cc1cc(NC(=O)COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The InChIKey is TUJJMWPJSXLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-10-5-14(21(2)20-10)19-15(22)9-26-16(23)8-11-6-12(18)17-13(7-11)24-3-4-25-17/h5-7H,3-4,8-9H2,1-2H3,(H,19,22).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 379.80 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 55480759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).