[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

C22H15BrF4N6O4 — CID 164719584

IUPAC[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1
InChIInChI=1S/C22H15BrF4N6O4/c1-2-31-10-13(8-29-31)20(34)17-7-19(22(25,26)27)30-32(17)16-4-3-15(24)5-12(16)11-37-18-6-14(23)9-28-21(18)33(35)36/h3-10H,2,11H2,1H3
InChIKeyQNCPMNGYWZZTIL-UHFFFAOYSA-N
MW583.30 g/mol
LogP5.12
Rot. Bonds8

About [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 164719584) has the molecular formula C22H15BrF4N6O4 and a molecular weight of 583.30 g/mol. Its IUPAC name is [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID164719584
Molecular FormulaC22H15BrF4N6O4
Molecular Weight583.30 g/mol
Exact Mass582.03
IUPAC Name[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1
InChIInChI=1S/C22H15BrF4N6O4/c1-2-31-10-13(8-29-31)20(34)17-7-19(22(25,26)27)30-32(17)16-4-3-15(24)5-12(16)11-37-18-6-14(23)9-28-21(18)33(35)36/h3-10H,2,11H2,1H3
InChIKeyQNCPMNGYWZZTIL-UHFFFAOYSA-N
XLogP5.12
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.30
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane
CID 165087124
2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde
CID 164719076
5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718763
5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164719548
5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718959
5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
CID 165085846
5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole
CID 166559805
(1-ethylpyrazol-4-yl)-(5-fluoro-2-methylphenyl)methanone
CID 62387419
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine
CID 165054301
CID 167387774
CID 167387774
(4-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114964489
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 164719584) is [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1.
What is the InChIKey of [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is QNCPMNGYWZZTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF4N6O4/c1-2-31-10-13(8-29-31)20(34)17-7-19(22(25,26)27)30-32(17)16-4-3-15(24)5-12(16)11-37-18-6-14(23)9-28-21(18)33(35)36/h3-10H,2,11H2,1H3.
What are the key properties of [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 583.30 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 164719584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).