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

C14H15N3O3 — CID 2100664

IUPACethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)o2)nn1CCC#N
InChIInChI=1S/C14H15N3O3/c1-3-19-14(18)12-9-11(13-6-5-10(2)20-13)16-17(12)8-4-7-15/h5-6,9H,3-4,8H2,1-2H3
InChIKeyOYNCIXOVGHTYMP-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.54
Rot. Bonds5

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

ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate (PubChem CID 2100664) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate
PubChem CID2100664
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)o2)nn1CCC#N
InChIInChI=1S/C14H15N3O3/c1-3-19-14(18)12-9-11(13-6-5-10(2)20-13)16-17(12)8-4-7-15/h5-6,9H,3-4,8H2,1-2H3
InChIKeyOYNCIXOVGHTYMP-UHFFFAOYSA-N
XLogP2.54
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate (CID 2100664) is ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C)o2)nn1CCC#N.
What is the InChIKey of ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate?
The InChIKey is OYNCIXOVGHTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-19-14(18)12-9-11(13-6-5-10(2)20-13)16-17(12)8-4-7-15/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate?
ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 2100664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).