ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate

C15H16F3N3O3 — CID 166372462

IUPACethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccn(CC)n2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O3/c1-3-21-6-5-10(19-21)8-20-9-11(14(23)24-4-2)12(7-13(20)22)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQETCRMKZZFOBJH-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.31
Rot. Bonds5

About ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate

ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 166372462) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID166372462
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Nameethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccn(CC)n2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O3/c1-3-21-6-5-10(19-21)8-20-9-11(14(23)24-4-2)12(7-13(20)22)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQETCRMKZZFOBJH-UHFFFAOYSA-N
XLogP2.31
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate (CID 166372462) is ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccn(CC)n2)c(=O)cc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is QETCRMKZZFOBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-3-21-6-5-10(19-21)8-20-9-11(14(23)24-4-2)12(7-13(20)22)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 166372462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).