5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine

C12H12F2N4O4 — CID 168935889

IUPAC5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine
SMILESCOCC(c1cc(F)cnc1OC)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C12H12F2N4O4/c1-21-6-10(8-3-7(13)4-15-12(8)22-2)17-5-9(18(19)20)11(14)16-17/h3-5,10H,6H2,1-2H3
InChIKeyXTZUZEUMFJQCPY-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.71
Rot. Bonds6

About 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine

5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine (PubChem CID 168935889) has the molecular formula C12H12F2N4O4 and a molecular weight of 314.25 g/mol. Its IUPAC name is 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine.

Molecular Properties

Compound Name5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine
PubChem CID168935889
Molecular FormulaC12H12F2N4O4
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine
SMILESCOCC(c1cc(F)cnc1OC)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C12H12F2N4O4/c1-21-6-10(8-3-7(13)4-15-12(8)22-2)17-5-9(18(19)20)11(14)16-17/h3-5,10H,6H2,1-2H3
InChIKeyXTZUZEUMFJQCPY-UHFFFAOYSA-N
XLogP1.71
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine?
The IUPAC name of 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine (CID 168935889) is 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine.
What is the SMILES notation for 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine?
The canonical SMILES for 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine is COCC(c1cc(F)cnc1OC)n1cc([N+](=O)[O-])c(F)n1.
What is the InChIKey of 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine?
The InChIKey is XTZUZEUMFJQCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O4/c1-21-6-10(8-3-7(13)4-15-12(8)22-2)17-5-9(18(19)20)11(14)16-17/h3-5,10H,6H2,1-2H3.
What are the key properties of 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine?
5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine has a molecular weight of 314.25 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[1-(3-fluoro-4-nitropyrazol-1-yl)-2-methoxyethyl]-2-methoxypyridine is sourced from PubChem (CID 168935889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).