ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C24H18F8N6O4 — CID 121365150

IUPACethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F
InChIInChI=1S/C13H11F4N3O2.C11H7F4N3O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h3-5,7H,2,6H2,1H3;1-3,5H,4H2,(H,19,20)
InChIKeyOYMAELNJVFGRHD-UHFFFAOYSA-N
MW606.43 g/mol
LogP4.84
Rot. Bonds7

About ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 121365150) has the molecular formula C24H18F8N6O4 and a molecular weight of 606.43 g/mol. Its IUPAC name is ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID121365150
Molecular FormulaC24H18F8N6O4
Molecular Weight606.43 g/mol
Exact Mass606.13
IUPAC Nameethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F
InChIInChI=1S/C13H11F4N3O2.C11H7F4N3O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h3-5,7H,2,6H2,1H3;1-3,5H,4H2,(H,19,20)
InChIKeyOYMAELNJVFGRHD-UHFFFAOYSA-N
XLogP4.84
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 121365150) is ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CCOC(=O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OYMAELNJVFGRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2.C11H7F4N3O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h3-5,7H,2,6H2,1H3;1-3,5H,4H2,(H,19,20).
What are the key properties of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 606.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 121365150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).