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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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).