methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate

C23H23N3O4 — CID 43883154

IUPACmethyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C23H23N3O4/c1-4-20(22(28)24-18-11-9-17(10-12-18)23(29)30-3)26-21(27)14-13-19(25-26)16-7-5-15(2)6-8-16/h5-14,20H,4H2,1-3H3,(H,24,28)
InChIKeyPIBVWJOHCAHBFG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate

methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate (PubChem CID 43883154) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
PubChem CID43883154
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C23H23N3O4/c1-4-20(22(28)24-18-11-9-17(10-12-18)23(29)30-3)26-21(27)14-13-19(25-26)16-7-5-15(2)6-8-16/h5-14,20H,4H2,1-3H3,(H,24,28)
InChIKeyPIBVWJOHCAHBFG-UHFFFAOYSA-N
XLogP3.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 28622913
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735342
(2R)-N-(2,3-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735315
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 40640795
(2R)-N-(3,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623281
N-(2,5-difluorophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 43883157
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 5064719
(2S)-N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]butanamide
CID 94009917
methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate
CID 25249803
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(3-ethylphenyl)butanamide
CID 25249810
methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
The IUPAC name of methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate (CID 43883154) is methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate is CCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)cc2)ccc1=O.
What is the InChIKey of methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
The InChIKey is PIBVWJOHCAHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-20(22(28)24-18-11-9-17(10-12-18)23(29)30-3)26-21(27)14-13-19(25-26)16-7-5-15(2)6-8-16/h5-14,20H,4H2,1-3H3,(H,24,28).
What are the key properties of methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate is sourced from PubChem (CID 43883154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).