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

C21H17ClN4O5 — CID 50812887

IUPAC2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C21H17ClN4O5/c1-12(27)23-17-9-16(13-2-4-14(22)5-3-13)25-26(21(17)29)10-20(28)24-15-6-7-18-19(8-15)31-11-30-18/h2-9H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyNMZLBBPQZFXIJX-UHFFFAOYSA-N
MW440.84 g/mol
LogP2.89
Rot. Bonds5

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

2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 50812887) has the molecular formula C21H17ClN4O5 and a molecular weight of 440.84 g/mol. Its IUPAC name is 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID50812887
Molecular FormulaC21H17ClN4O5
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C21H17ClN4O5/c1-12(27)23-17-9-16(13-2-4-14(22)5-3-13)25-26(21(17)29)10-20(28)24-15-6-7-18-19(8-15)31-11-30-18/h2-9H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyNMZLBBPQZFXIJX-UHFFFAOYSA-N
XLogP2.89
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 50812977
N-(4-acetamidophenyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659832
2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 50812905
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
CID 53073396
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672290
N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813110
N-(1,3-benzodioxol-5-yl)-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 42100145
N-(1,3-benzodioxol-5-yl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 7659439
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 121051298
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55824767
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 50812887) is 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide is CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is NMZLBBPQZFXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5/c1-12(27)23-17-9-16(13-2-4-14(22)5-3-13)25-26(21(17)29)10-20(28)24-15-6-7-18-19(8-15)31-11-30-18/h2-9H,10-11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 440.84 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 50812887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).