[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H21N3O5 — CID 8783044

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc4c(c3)OCO4)c(C)n2n1
InChIInChI=1S/C21H21N3O5/c1-12-8-20-22-13(2)16(14(3)24(20)23-12)5-7-21(26)27-10-17(25)15-4-6-18-19(9-15)29-11-28-18/h4,6,8-9H,5,7,10-11H2,1-3H3
InChIKeyFBRLMXMDQWEXCK-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.74
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8783044) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8783044
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc4c(c3)OCO4)c(C)n2n1
InChIInChI=1S/C21H21N3O5/c1-12-8-20-22-13(2)16(14(3)24(20)23-12)5-7-21(26)27-10-17(25)15-4-6-18-19(9-15)29-11-28-18/h4,6,8-9H,5,7,10-11H2,1-3H3
InChIKeyFBRLMXMDQWEXCK-UHFFFAOYSA-N
XLogP2.74
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447585
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35809933
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783019
(4-methylphenyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782985
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783057
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33446336
methyl 2,4-dimethyl-5-[2-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 33448020
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 31013356
(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 30699981
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 29247094
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782908

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8783044) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc4c(c3)OCO4)c(C)n2n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is FBRLMXMDQWEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-8-20-22-13(2)16(14(3)24(20)23-12)5-7-21(26)27-10-17(25)15-4-6-18-19(9-15)29-11-28-18/h4,6,8-9H,5,7,10-11H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 395.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8783044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).