ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate

C15H15N3O2 — CID 2389332

IUPACethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CCC#N
InChIInChI=1S/C15H15N3O2/c1-2-20-15(19)14-11-13(12-7-4-3-5-8-12)17-18(14)10-6-9-16/h3-5,7-8,11H,2,6,10H2,1H3
InChIKeyOWGJKKLMVHBULX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.64
Rot. Bonds5

About ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate

ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate (PubChem CID 2389332) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
PubChem CID2389332
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nameethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CCC#N
InChIInChI=1S/C15H15N3O2/c1-2-20-15(19)14-11-13(12-7-4-3-5-8-12)17-18(14)10-6-9-16/h3-5,7-8,11H,2,6,10H2,1H3
InChIKeyOWGJKKLMVHBULX-UHFFFAOYSA-N
XLogP2.64
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate (CID 2389332) is ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CCC#N.
What is the InChIKey of ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate?
The InChIKey is OWGJKKLMVHBULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-2-20-15(19)14-11-13(12-7-4-3-5-8-12)17-18(14)10-6-9-16/h3-5,7-8,11H,2,6,10H2,1H3.
What are the key properties of ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate?
ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 2389332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).