ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate

C19H21N3O4 — CID 54089339

IUPACethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OCC)n(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H21N3O4/c1-3-7-13-12-16(19(25)26-4-2)22(20-13)11-10-21-17(23)14-8-5-6-9-15(14)18(21)24/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
InChIKeyMSTDVHTYAFCZJP-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.31
Rot. Bonds7

About ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate (PubChem CID 54089339) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate
PubChem CID54089339
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OCC)n(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H21N3O4/c1-3-7-13-12-16(19(25)26-4-2)22(20-13)11-10-21-17(23)14-8-5-6-9-15(14)18(21)24/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
InChIKeyMSTDVHTYAFCZJP-UHFFFAOYSA-N
XLogP2.31
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438980
ethyl 3-chloro-1-propylpyrazole-5-carboxylate
CID 139809067
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 6487708
ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid
CID 158234927
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651206
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate
CID 122609413
2-(1,3-dioxoisoindol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682303
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
hydron;2-propylisoindole-1,3-dione
CID 174827386

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate (CID 54089339) is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate is CCCc1cc(C(=O)OCC)n(CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate?
The InChIKey is MSTDVHTYAFCZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-7-13-12-16(19(25)26-4-2)22(20-13)11-10-21-17(23)14-8-5-6-9-15(14)18(21)24/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate?
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate is sourced from PubChem (CID 54089339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).