ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate

C14H12FN3O2 — CID 2726195

IUPACethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C14H12FN3O2/c1-3-20-14(19)12-7-9(2)18(17-12)13-6-4-5-11(15)10(13)8-16/h4-7H,3H2,1-2H3
InChIKeyWFOHQENAQWUDHA-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.37
Rot. Bonds3

About ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate

ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate (PubChem CID 2726195) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
PubChem CID2726195
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Nameethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C14H12FN3O2/c1-3-20-14(19)12-7-9(2)18(17-12)13-6-4-5-11(15)10(13)8-16/h4-7H,3H2,1-2H3
InChIKeyWFOHQENAQWUDHA-UHFFFAOYSA-N
XLogP2.37
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate (CID 2726195) is ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2cccc(F)c2C#N)n1.
What is the InChIKey of ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The InChIKey is WFOHQENAQWUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-3-20-14(19)12-7-9(2)18(17-12)13-6-4-5-11(15)10(13)8-16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate has a molecular weight of 273.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2726195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).