ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate

C16H12N4O2 — CID 134610341

IUPACethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc3ncccc23)c1C#N
InChIInChI=1S/C16H12N4O2/c1-2-22-16(21)12-10-19-20(15(12)9-17)14-7-3-6-13-11(14)5-4-8-18-13/h3-8,10H,2H2,1H3
InChIKeyGCLINTHTYJMQPQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.47
Rot. Bonds3

About ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate

ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate (PubChem CID 134610341) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate
PubChem CID134610341
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Nameethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc3ncccc23)c1C#N
InChIInChI=1S/C16H12N4O2/c1-2-22-16(21)12-10-19-20(15(12)9-17)14-7-3-6-13-11(14)5-4-8-18-13/h3-8,10H,2H2,1H3
InChIKeyGCLINTHTYJMQPQ-UHFFFAOYSA-N
XLogP2.47
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate (CID 134610341) is ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc3ncccc23)c1C#N.
What is the InChIKey of ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate?
The InChIKey is GCLINTHTYJMQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-2-22-16(21)12-10-19-20(15(12)9-17)14-7-3-6-13-11(14)5-4-8-18-13/h3-8,10H,2H2,1H3.
What are the key properties of ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate?
ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate is sourced from PubChem (CID 134610341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).