ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate

C17H15N3O3 — CID 2381110

IUPACethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3ccccc3o2)nn1CCC#N
InChIInChI=1S/C17H15N3O3/c1-2-22-17(21)14-11-13(19-20(14)9-5-8-18)16-10-12-6-3-4-7-15(12)23-16/h3-4,6-7,10-11H,2,5,9H2,1H3
InChIKeyJIDGTYXCPRXJDK-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.39
Rot. Bonds5

About ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate

ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate (PubChem CID 2381110) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate
PubChem CID2381110
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nameethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3ccccc3o2)nn1CCC#N
InChIInChI=1S/C17H15N3O3/c1-2-22-17(21)14-11-13(19-20(14)9-5-8-18)16-10-12-6-3-4-7-15(12)23-16/h3-4,6-7,10-11H,2,5,9H2,1H3
InChIKeyJIDGTYXCPRXJDK-UHFFFAOYSA-N
XLogP3.39
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate (CID 2381110) is ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cc3ccccc3o2)nn1CCC#N.
What is the InChIKey of ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate?
The InChIKey is JIDGTYXCPRXJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-22-17(21)14-11-13(19-20(14)9-5-8-18)16-10-12-6-3-4-7-15(12)23-16/h3-4,6-7,10-11H,2,5,9H2,1H3.
What are the key properties of ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate?
ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 2381110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).