ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C20H18F7N5O4 — CID 121365009

IUPACethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C13H11F4N3O2.C7H7F3N2O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3-5,7H,2,6H2,1H3;3H,2H2,1H3,(H,11,12)
InChIKeyLIUYSKNSHJIUMZ-UHFFFAOYSA-N
MW525.38 g/mol
LogP4.27
Rot. Bonds6

About ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 121365009) has the molecular formula C20H18F7N5O4 and a molecular weight of 525.38 g/mol. Its IUPAC name is ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID121365009
Molecular FormulaC20H18F7N5O4
Molecular Weight525.38 g/mol
Exact Mass525.12
IUPAC Nameethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C13H11F4N3O2.C7H7F3N2O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3-5,7H,2,6H2,1H3;3H,2H2,1H3,(H,11,12)
InChIKeyLIUYSKNSHJIUMZ-UHFFFAOYSA-N
XLogP4.27
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 121365009) is ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is LIUYSKNSHJIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2.C7H7F3N2O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3-5,7H,2,6H2,1H3;3H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 525.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 121365009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).