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

C20H16ClN3O4 — CID 5156980

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O4/c21-15-4-2-14(3-5-15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-1-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25)
InChIKeyQFYXUBCJTJSYJV-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.61
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 5156980) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID5156980
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O4/c21-15-4-2-14(3-5-15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-1-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25)
InChIKeyQFYXUBCJTJSYJV-UHFFFAOYSA-N
XLogP2.61
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 649977
N~1~-(1,3-benzodioxol-5-ylmethyl)-N~2~-(4-chlorobenzyl)-N~2~-(methylsulfonyl)glycinamide
CID 2223491
2-(3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(3-methoxybenzyl)acetamide
CID 5156696
N-(2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)-2-oxoethyl)-2-chlorobenzamide
CID 9655439
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 17253755
N-Benzo[1,3]dioxol-5-ylmethyl-2-[3-(2-methoxy-phenyl)-6-oxo-6H-pyridazin-1-yl]-acetamide
CID 645271
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3242615
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]propanamide
CID 12005508
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 17253594
1-(5-(Benzo[d][1,3]dioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1h-pyrazol-1-yl)ethanone
CID 60148177
[3-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone
CID 118736842
2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4423405

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide (CID 5156980) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is QFYXUBCJTJSYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-15-4-2-14(3-5-15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-1-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 397.82 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 5156980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).