N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

C22H19N3O5 — CID 3224438

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(C)cc3)ccc1=O)OCO2
InChIInChI=1S/C22H19N3O5/c1-13-3-5-15(6-4-13)17-7-8-22(28)25(24-17)11-21(27)23-18-10-20-19(29-12-30-20)9-16(18)14(2)26/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyNFDFGQLPVBBOTL-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.79
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 3224438) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID3224438
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(C)cc3)ccc1=O)OCO2
InChIInChI=1S/C22H19N3O5/c1-13-3-5-15(6-4-13)17-7-8-22(28)25(24-17)11-21(27)23-18-10-20-19(29-12-30-20)9-16(18)14(2)26/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyNFDFGQLPVBBOTL-UHFFFAOYSA-N
XLogP2.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 3224438) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(C)cc3)ccc1=O)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is NFDFGQLPVBBOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13-3-5-15(6-4-13)17-7-8-22(28)25(24-17)11-21(27)23-18-10-20-19(29-12-30-20)9-16(18)14(2)26/h3-10H,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 405.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 3224438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).