5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one

C20H17BrFN3O2 — CID 10094189

IUPAC5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one
SMILESCCn1nc(-c2cccc(F)c2)c(C(C)=O)c(Nc2cccc(Br)c2)c1=O
InChIInChI=1S/C20H17BrFN3O2/c1-3-25-20(27)19(23-16-9-5-7-14(21)11-16)17(12(2)26)18(24-25)13-6-4-8-15(22)10-13/h4-11,23H,3H2,1-2H3
InChIKeyQTJSPIGKWCFIMQ-UHFFFAOYSA-N
MW430.28 g/mol
LogP4.78
Rot. Bonds5

About 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one

5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one (PubChem CID 10094189) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one
PubChem CID10094189
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Name5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one
SMILESCCn1nc(-c2cccc(F)c2)c(C(C)=O)c(Nc2cccc(Br)c2)c1=O
InChIInChI=1S/C20H17BrFN3O2/c1-3-25-20(27)19(23-16-9-5-7-14(21)11-16)17(12(2)26)18(24-25)13-6-4-8-15(22)10-13/h4-11,23H,3H2,1-2H3
InChIKeyQTJSPIGKWCFIMQ-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-4-(2,6-difluoroanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 69154568
5-amino-1-ethyl-3-(3-fluorophenyl)-6-oxopyridazine-4-carboxamide
CID 68894810
5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-2-carboxylic acid
CID 67108643
5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
CID 159588731
4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid
CID 69142744
5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid
CID 69139320
2-ethyl-N-(3-methylphenyl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108803513
5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde
CID 87716658
ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11653739
[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate
CID 90690543
[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate
CID 69142730

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one?
The IUPAC name of 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one (CID 10094189) is 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one is CCn1nc(-c2cccc(F)c2)c(C(C)=O)c(Nc2cccc(Br)c2)c1=O.
What is the InChIKey of 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one?
The InChIKey is QTJSPIGKWCFIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2/c1-3-25-20(27)19(23-16-9-5-7-14(21)11-16)17(12(2)26)18(24-25)13-6-4-8-15(22)10-13/h4-11,23H,3H2,1-2H3.
What are the key properties of 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one?
5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one has a molecular weight of 430.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 10094189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).