ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H14F3N3O3 — CID 162676226

IUPACethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-n3ccccc3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C18H14F3N3O3/c1-2-27-17(26)14-11-22-24(16(14)18(19,20)21)13-8-6-12(7-9-13)23-10-4-3-5-15(23)25/h3-11H,2H2,1H3
InChIKeyIIWQEROLXYIGRW-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.22
Rot. Bonds4

About ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 162676226) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID162676226
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Nameethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-n3ccccc3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C18H14F3N3O3/c1-2-27-17(26)14-11-22-24(16(14)18(19,20)21)13-8-6-12(7-9-13)23-10-4-3-5-15(23)25/h3-11H,2H2,1H3
InChIKeyIIWQEROLXYIGRW-UHFFFAOYSA-N
XLogP3.22
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 162676226) is ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-n3ccccc3=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is IIWQEROLXYIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-2-27-17(26)14-11-22-24(16(14)18(19,20)21)13-8-6-12(7-9-13)23-10-4-3-5-15(23)25/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 162676226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).