1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide

C21H18ClN3O4 — CID 24503215

IUPAC1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccc3c(c2)OCCO3)nn1-c1ccccc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-13-10-17(26)20(24-25(13)16-5-3-2-4-15(16)22)21(27)23-12-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)
InChIKeyZLSOQHPODPDKCQ-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.90
Rot. Bonds4

About 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide

1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 24503215) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
PubChem CID24503215
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccc3c(c2)OCCO3)nn1-c1ccccc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-13-10-17(26)20(24-25(13)16-5-3-2-4-15(16)22)21(27)23-12-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)
InChIKeyZLSOQHPODPDKCQ-UHFFFAOYSA-N
XLogP2.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 7603195
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9291779
1-(2-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 18160800
1-(2-chlorophenyl)-6-methyl-N-(2-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 7602453
1-(2-chlorophenyl)-N-cycloheptyl-6-methyl-4-oxopyridazine-3-carboxamide
CID 9082115
1-(2-chlorophenyl)-6-methyl-N-(4-methylpiperazin-1-yl)-4-oxopyridazine-3-carboxamide
CID 9075107
1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide
CID 9088728
4-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carboxamide
CID 27537986
1-(2-chlorophenyl)-6-methyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)pyridazine-3-carboxamide
CID 35358897
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 4587876
1-(2-chlorophenyl)-N-(1-methoxypropan-2-yl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 18161080
1-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)phenyl]-4-oxopyridazine-3-carboxamide
CID 9091495

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide (CID 24503215) is 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCc2ccc3c(c2)OCCO3)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is ZLSOQHPODPDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-10-17(26)20(24-25(13)16-5-3-2-4-15(16)22)21(27)23-12-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,23,27).
What are the key properties of 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide?
1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 24503215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).