ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate

C18H13BrF3N3O3 — CID 166542109

IUPACethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1nn(-c2ccccc2F)c(-c2ccc(F)nc2)c1Br
InChIInChI=1S/C18H13BrF3N3O3/c1-2-27-18(26)16(22)28-17-14(19)15(10-7-8-13(21)23-9-10)25(24-17)12-6-4-3-5-11(12)20/h3-9,16H,2H2,1H3
InChIKeyFFKXVLFVVFYVTG-UHFFFAOYSA-N
MW456.22 g/mol
LogP4.21
Rot. Bonds6

About ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate

ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate (PubChem CID 166542109) has the molecular formula C18H13BrF3N3O3 and a molecular weight of 456.22 g/mol. Its IUPAC name is ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate
PubChem CID166542109
Molecular FormulaC18H13BrF3N3O3
Molecular Weight456.22 g/mol
Exact Mass455.01
IUPAC Nameethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1nn(-c2ccccc2F)c(-c2ccc(F)nc2)c1Br
InChIInChI=1S/C18H13BrF3N3O3/c1-2-27-18(26)16(22)28-17-14(19)15(10-7-8-13(21)23-9-10)25(24-17)12-6-4-3-5-11(12)20/h3-9,16H,2H2,1H3
InChIKeyFFKXVLFVVFYVTG-UHFFFAOYSA-N
XLogP4.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate (CID 166542109) is ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate is CCOC(=O)C(F)Oc1nn(-c2ccccc2F)c(-c2ccc(F)nc2)c1Br.
What is the InChIKey of ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate?
The InChIKey is FFKXVLFVVFYVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O3/c1-2-27-18(26)16(22)28-17-14(19)15(10-7-8-13(21)23-9-10)25(24-17)12-6-4-3-5-11(12)20/h3-9,16H,2H2,1H3.
What are the key properties of ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate?
ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate has a molecular weight of 456.22 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-1-(2-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroacetate is sourced from PubChem (CID 166542109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).