4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H21N3O4 — CID 110823922

IUPAC4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O4/c1-14-20(21(26)24(23(14)2)16-6-4-3-5-7-16)22-13-17(25)15-8-9-18-19(12-15)28-11-10-27-18/h3-9,12,22H,10-11,13H2,1-2H3
InChIKeyCFEJLCNPSMVXDA-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.55
Rot. Bonds5

About 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 110823922) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID110823922
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O4/c1-14-20(21(26)24(23(14)2)16-6-4-3-5-7-16)22-13-17(25)15-8-9-18-19(12-15)28-11-10-27-18/h3-9,12,22H,10-11,13H2,1-2H3
InChIKeyCFEJLCNPSMVXDA-UHFFFAOYSA-N
XLogP2.55
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967202
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 31946716
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 6046801
4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110824890
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1287531
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
2-(3-benzoylanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823946
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 110823922) is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is CFEJLCNPSMVXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-20(21(26)24(23(14)2)16-6-4-3-5-7-16)22-13-17(25)15-8-9-18-19(12-15)28-11-10-27-18/h3-9,12,22H,10-11,13H2,1-2H3.
What are the key properties of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 379.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 110823922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).