5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one

C20H17FN4O4 — CID 69154903

IUPAC5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cc([N+](=O)[O-])ccc2F)c1=O
InChIInChI=1S/C20H17FN4O4/c1-3-24-20(27)19(22-16-11-14(25(28)29)9-10-15(16)21)17(12(2)26)18(23-24)13-7-5-4-6-8-13/h4-11,22H,3H2,1-2H3
InChIKeyTVNNYYXTEXJALC-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.92
Rot. Bonds6

About 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one

5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one (PubChem CID 69154903) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one
PubChem CID69154903
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cc([N+](=O)[O-])ccc2F)c1=O
InChIInChI=1S/C20H17FN4O4/c1-3-24-20(27)19(22-16-11-14(25(28)29)9-10-15(16)21)17(12(2)26)18(23-24)13-7-5-4-6-8-13/h4-11,22H,3H2,1-2H3
InChIKeyTVNNYYXTEXJALC-UHFFFAOYSA-N
XLogP3.92
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one?
The IUPAC name of 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one (CID 69154903) is 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one?
The canonical SMILES for 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one is CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cc([N+](=O)[O-])ccc2F)c1=O.
What is the InChIKey of 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one?
The InChIKey is TVNNYYXTEXJALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-3-24-20(27)19(22-16-11-14(25(28)29)9-10-15(16)21)17(12(2)26)18(23-24)13-7-5-4-6-8-13/h4-11,22H,3H2,1-2H3.
What are the key properties of 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one?
5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one has a molecular weight of 396.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-4-(2-fluoro-5-nitroanilino)-6-phenylpyridazin-3-one is sourced from PubChem (CID 69154903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).