5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde

C39H34Cl2N6O4 — CID 158216207

IUPAC5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde
SMILESCCn1nc(-c2ccccc2)c(C=O)c(Nc2cccc(Cl)c2)c1=O.CCn1nc(C)c(C(=O)c2ccccc2)c(Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C20H18ClN3O2.C19H16ClN3O2/c1-3-24-20(26)18(22-16-11-7-10-15(21)12-16)17(13(2)23-24)19(25)14-8-5-4-6-9-14;1-2-23-19(25)18(21-15-10-6-9-14(20)11-15)16(12-24)17(22-23)13-7-4-3-5-8-13/h4-12,22H,3H2,1-2H3;3-12,21H,2H2,1H3
InChIKeyGCRIJTOXXPSYRT-UHFFFAOYSA-N
MW721.65 g/mol
LogP8.34
Rot. Bonds10

About 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde

5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde (PubChem CID 158216207) has the molecular formula C39H34Cl2N6O4 and a molecular weight of 721.65 g/mol. Its IUPAC name is 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde.

Molecular Properties

Compound Name5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde
PubChem CID158216207
Molecular FormulaC39H34Cl2N6O4
Molecular Weight721.65 g/mol
Exact Mass720.20
IUPAC Name5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde
SMILESCCn1nc(-c2ccccc2)c(C=O)c(Nc2cccc(Cl)c2)c1=O.CCn1nc(C)c(C(=O)c2ccccc2)c(Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C20H18ClN3O2.C19H16ClN3O2/c1-3-24-20(26)18(22-16-11-7-10-15(21)12-16)17(13(2)23-24)19(25)14-8-5-4-6-9-14;1-2-23-19(25)18(21-15-10-6-9-14(20)11-15)16(12-24)17(22-23)13-7-4-3-5-8-13/h4-12,22H,3H2,1-2H3;3-12,21H,2H2,1H3
InChIKeyGCRIJTOXXPSYRT-UHFFFAOYSA-N
XLogP8.34
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.65
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde?
The IUPAC name of 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde (CID 158216207) is 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde.
What is the SMILES notation for 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde?
The canonical SMILES for 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde is CCn1nc(-c2ccccc2)c(C=O)c(Nc2cccc(Cl)c2)c1=O.CCn1nc(C)c(C(=O)c2ccccc2)c(Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde?
The InChIKey is GCRIJTOXXPSYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2.C19H16ClN3O2/c1-3-24-20(26)18(22-16-11-7-10-15(21)12-16)17(13(2)23-24)19(25)14-8-5-4-6-9-14;1-2-23-19(25)18(21-15-10-6-9-14(20)11-15)16(12-24)17(22-23)13-7-4-3-5-8-13/h4-12,22H,3H2,1-2H3;3-12,21H,2H2,1H3.
What are the key properties of 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde?
5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde has a molecular weight of 721.65 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-(3-chloroanilino)-2-ethyl-6-methylpyridazin-3-one;5-(3-chloroanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbaldehyde is sourced from PubChem (CID 158216207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).