5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one

C43H42Cl2N6O4 — CID 159588731

IUPAC5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
SMILESCCCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cccc(Cl)c2)c1=O.CCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H22ClN3O2.C21H20ClN3O2/c1-3-4-13-26-22(28)21(24-18-12-8-11-17(23)14-18)19(15(2)27)20(25-26)16-9-6-5-7-10-16;1-3-12-25-21(27)20(23-17-11-7-10-16(22)13-17)18(14(2)26)19(24-25)15-8-5-4-6-9-15/h5-12,14,24H,3-4,13H2,1-2H3;4-11,13,23H,3,12H2,1-2H3
InChIKeyMJYQSPCVOAAJHS-UHFFFAOYSA-N
MW777.75 g/mol
LogP10.23
Rot. Bonds13

About 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one

5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one (PubChem CID 159588731) has the molecular formula C43H42Cl2N6O4 and a molecular weight of 777.75 g/mol. Its IUPAC name is 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
PubChem CID159588731
Molecular FormulaC43H42Cl2N6O4
Molecular Weight777.75 g/mol
Exact Mass776.26
IUPAC Name5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
SMILESCCCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cccc(Cl)c2)c1=O.CCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H22ClN3O2.C21H20ClN3O2/c1-3-4-13-26-22(28)21(24-18-12-8-11-17(23)14-18)19(15(2)27)20(25-26)16-9-6-5-7-10-16;1-3-12-25-21(27)20(23-17-11-7-10-16(22)13-17)18(14(2)26)19(24-25)15-8-5-4-6-9-15/h5-12,14,24H,3-4,13H2,1-2H3;4-11,13,23H,3,12H2,1-2H3
InChIKeyMJYQSPCVOAAJHS-UHFFFAOYSA-N
XLogP10.23
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.75
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one?
The IUPAC name of 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one (CID 159588731) is 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one?
The canonical SMILES for 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one is CCCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cccc(Cl)c2)c1=O.CCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one?
The InChIKey is MJYQSPCVOAAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2.C21H20ClN3O2/c1-3-4-13-26-22(28)21(24-18-12-8-11-17(23)14-18)19(15(2)27)20(25-26)16-9-6-5-7-10-16;1-3-12-25-21(27)20(23-17-11-7-10-16(22)13-17)18(14(2)26)19(24-25)15-8-5-4-6-9-15/h5-12,14,24H,3-4,13H2,1-2H3;4-11,13,23H,3,12H2,1-2H3.
What are the key properties of 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one?
5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one has a molecular weight of 777.75 g/mol, XLogP of 10.23, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one is sourced from PubChem (CID 159588731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).