1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide

C21H20ClN3O3 — CID 9088728

IUPAC1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide
SMILESCc1ccc(OCCNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1
InChIInChI=1S/C21H20ClN3O3/c1-14-7-9-16(10-8-14)28-12-11-23-21(27)20-19(26)13-15(2)25(24-20)18-6-4-3-5-17(18)22/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyVEEAGVYTUGCEFT-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.31
Rot. Bonds6

About 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide

1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide (PubChem CID 9088728) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide
PubChem CID9088728
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide
SMILESCc1ccc(OCCNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1
InChIInChI=1S/C21H20ClN3O3/c1-14-7-9-16(10-8-14)28-12-11-23-21(27)20-19(26)13-15(2)25(24-20)18-6-4-3-5-17(18)22/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyVEEAGVYTUGCEFT-UHFFFAOYSA-N
XLogP3.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 18160800
1-(2-chlorophenyl)-N-(1-methoxypropan-2-yl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 18161080
1-(2-chlorophenyl)-N-cycloheptyl-6-methyl-4-oxopyridazine-3-carboxamide
CID 9082115
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 7603195
1-(2-chlorophenyl)-N-(3,5-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8777407
(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 18268100
1-(2-chlorophenyl)-6-methyl-N-(2-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 7602453
(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8777354
1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 24503215
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]pyridazine-3-carboxamide
CID 55750161
1-(2-chlorophenyl)-N-(5-fluoro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9266857
1-(2-chlorophenyl)-6-methyl-N-(4-methylpiperazin-1-yl)-4-oxopyridazine-3-carboxamide
CID 9075107

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide (CID 9088728) is 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide is Cc1ccc(OCCNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide?
The InChIKey is VEEAGVYTUGCEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14-7-9-16(10-8-14)28-12-11-23-21(27)20-19(26)13-15(2)25(24-20)18-6-4-3-5-17(18)22/h3-10,13H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide?
1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 9088728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).