[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C23H23N3O5 — CID 2616698

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H23N3O5/c1-15-22(16(2)26(25-15)13-17-6-4-3-5-7-17)23(28)31-14-21(27)24-18-8-9-19-20(12-18)30-11-10-29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,27)
InChIKeyFLQCIORSOBXBEM-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.11
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2616698) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2616698
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H23N3O5/c1-15-22(16(2)26(25-15)13-17-6-4-3-5-7-17)23(28)31-14-21(27)24-18-8-9-19-20(12-18)30-11-10-29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,27)
InChIKeyFLQCIORSOBXBEM-UHFFFAOYSA-N
XLogP3.11
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3306887
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600690
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4828798
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 24527721
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616747

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 2616698) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is FLQCIORSOBXBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-22(16(2)26(25-15)13-17-6-4-3-5-7-17)23(28)31-14-21(27)24-18-8-9-19-20(12-18)30-11-10-29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2616698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).