5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine

C22H20BrFN6O3 — CID 164718554

IUPAC5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
SMILESCCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1
InChIInChI=1S/C22H20BrFN6O3/c1-3-28-12-15(10-26-28)7-19-6-14(2)27-29(19)20-5-4-18(24)8-16(20)13-33-21-9-17(23)11-25-22(21)30(31)32/h4-6,8-12H,3,7,13H2,1-2H3
InChIKeyLEIMTZDKSLPBAM-UHFFFAOYSA-N
MW515.34 g/mol
LogP4.77
Rot. Bonds8

About 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine

5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (PubChem CID 164718554) has the molecular formula C22H20BrFN6O3 and a molecular weight of 515.34 g/mol. Its IUPAC name is 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
PubChem CID164718554
Molecular FormulaC22H20BrFN6O3
Molecular Weight515.34 g/mol
Exact Mass514.08
IUPAC Name5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
SMILESCCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1
InChIInChI=1S/C22H20BrFN6O3/c1-3-28-12-15(10-26-28)7-19-6-14(2)27-29(19)20-5-4-18(24)8-16(20)13-33-21-9-17(23)11-25-22(21)30(31)32/h4-6,8-12H,3,7,13H2,1-2H3
InChIKeyLEIMTZDKSLPBAM-UHFFFAOYSA-N
XLogP4.77
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (CID 164718554) is 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is CCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
The InChIKey is LEIMTZDKSLPBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O3/c1-3-28-12-15(10-26-28)7-19-6-14(2)27-29(19)20-5-4-18(24)8-16(20)13-33-21-9-17(23)11-25-22(21)30(31)32/h4-6,8-12H,3,7,13H2,1-2H3.
What are the key properties of 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine has a molecular weight of 515.34 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is sourced from PubChem (CID 164718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).