ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate

C20H17F3N4O4 — CID 101486653

IUPACethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(C(F)(F)F)[nH]n3)n2)c1
InChIInChI=1S/C20H17F3N4O4/c1-3-30-18(28)11-5-6-24-13(7-11)14-8-12(19(29)31-4-2)9-15(25-14)16-10-17(27-26-16)20(21,22)23/h5-10H,3-4H2,1-2H3,(H,26,27)
InChIKeyDUHPQXKXUKFRKA-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.91
Rot. Bonds6

About ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate

ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate (PubChem CID 101486653) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate
PubChem CID101486653
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(C(F)(F)F)[nH]n3)n2)c1
InChIInChI=1S/C20H17F3N4O4/c1-3-30-18(28)11-5-6-24-13(7-11)14-8-12(19(29)31-4-2)9-15(25-14)16-10-17(27-26-16)20(21,22)23/h5-10H,3-4H2,1-2H3,(H,26,27)
InChIKeyDUHPQXKXUKFRKA-UHFFFAOYSA-N
XLogP3.91
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate (CID 101486653) is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(C(F)(F)F)[nH]n3)n2)c1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate?
The InChIKey is DUHPQXKXUKFRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-3-30-18(28)11-5-6-24-13(7-11)14-8-12(19(29)31-4-2)9-15(25-14)16-10-17(27-26-16)20(21,22)23/h5-10H,3-4H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate?
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate has a molecular weight of 434.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate is sourced from PubChem (CID 101486653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).