[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

C22H17BrClFN6O4 — CID 164718872

IUPAC[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1
InChIInChI=1S/C22H17BrClFN6O4/c1-3-29-11-13(9-27-29)21(32)18-8-20(24)28-30(18)17-5-4-15(25)7-16(17)12(2)35-19-6-14(23)10-26-22(19)31(33)34/h4-12H,3H2,1-2H3
InChIKeyFSFDFEYUFZMTEX-UHFFFAOYSA-N
MW563.77 g/mol
LogP5.32
Rot. Bonds8

About [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 164718872) has the molecular formula C22H17BrClFN6O4 and a molecular weight of 563.77 g/mol. Its IUPAC name is [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID164718872
Molecular FormulaC22H17BrClFN6O4
Molecular Weight563.77 g/mol
Exact Mass562.02
IUPAC Name[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1
InChIInChI=1S/C22H17BrClFN6O4/c1-3-29-11-13(9-27-29)21(32)18-8-20(24)28-30(18)17-5-4-15(25)7-16(17)12(2)35-19-6-14(23)10-26-22(19)31(33)34/h4-12H,3H2,1-2H3
InChIKeyFSFDFEYUFZMTEX-UHFFFAOYSA-N
XLogP5.32
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 55.32
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

3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
CID 11655871
3-[1-(6-Chloro-3-fluoro-2-methylphenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
CID 70821286
5-Bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718522
5-Bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
CID 164718539
5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718549
5-Bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
CID 164718554
5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718556
5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718563
5-Bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
CID 164718568
5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile
CID 164718573
(5-Bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
CID 164718583
5-Bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718585

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 164718872) is [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1.
What is the InChIKey of [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is FSFDFEYUFZMTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN6O4/c1-3-29-11-13(9-27-29)21(32)18-8-20(24)28-30(18)17-5-4-15(25)7-16(17)12(2)35-19-6-14(23)10-26-22(19)31(33)34/h4-12H,3H2,1-2H3.
What are the key properties of [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 563.77 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 164718872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).