ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate

C13H10FN3O2 — CID 102817682

IUPACethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C13H10FN3O2/c1-2-19-13(18)10-7-16-17(8-10)12-4-9(6-15)3-11(14)5-12/h3-5,7-8H,2H2,1H3
InChIKeyXSHHJFSGVHGUPX-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.06
Rot. Bonds3

About ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate

ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 102817682) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
PubChem CID102817682
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Nameethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C13H10FN3O2/c1-2-19-13(18)10-7-16-17(8-10)12-4-9(6-15)3-11(14)5-12/h3-5,7-8H,2H2,1H3
InChIKeyXSHHJFSGVHGUPX-UHFFFAOYSA-N
XLogP2.06
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate (CID 102817682) is ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(F)cc(C#N)c2)c1.
What is the InChIKey of ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is XSHHJFSGVHGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-2-19-13(18)10-7-16-17(8-10)12-4-9(6-15)3-11(14)5-12/h3-5,7-8H,2H2,1H3.
What are the key properties of ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 259.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 102817682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).