[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C22H20N2O6 — CID 7683295

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O6/c25-18(16-6-7-19-20(12-16)30-14-29-19)13-28-22(27)9-8-21(26)24-11-10-17(23-24)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyACHNJZDGLVKPOJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.56
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 7683295) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID7683295
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O6/c25-18(16-6-7-19-20(12-16)30-14-29-19)13-28-22(27)9-8-21(26)24-11-10-17(23-24)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyACHNJZDGLVKPOJ-UHFFFAOYSA-N
XLogP2.56
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737535
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311429
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317750
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55467936
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate
CID 7799391
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407277
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42900061

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 7683295) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is ACHNJZDGLVKPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-18(16-6-7-19-20(12-16)30-14-29-19)13-28-22(27)9-8-21(26)24-11-10-17(23-24)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 408.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 7683295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).