phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate

C21H21N3O4 — CID 45034728

IUPACphenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)CCC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-13-19(26)23-24-21(14)15-7-9-16(10-8-15)22-18(25)11-12-20(27)28-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyHAKNGHSTIAOHBC-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.87
Rot. Bonds6

About phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate

phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate (PubChem CID 45034728) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namephenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate
PubChem CID45034728
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namephenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)CCC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-13-19(26)23-24-21(14)15-7-9-16(10-8-15)22-18(25)11-12-20(27)28-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyHAKNGHSTIAOHBC-UHFFFAOYSA-N
XLogP2.87
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]butanamide
CID 19854552
3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 14003389
3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide
CID 14003390
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-2-pyridin-3-yloxyacetamide
CID 21249165
N-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide
CID 10562323
2-cyano-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 13193381
3,3,3-trifluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 70599674
methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate
CID 139842055
2-ethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzamide
CID 142082421
2-bromo-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 22160509
4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-naphthalen-2-ylbenzamide
CID 20765693
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 14003379

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate?
The IUPAC name of phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate (CID 45034728) is phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate?
The canonical SMILES for phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate is CC1CC(=O)NN=C1c1ccc(NC(=O)CCC(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate?
The InChIKey is HAKNGHSTIAOHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-13-19(26)23-24-21(14)15-7-9-16(10-8-15)22-18(25)11-12-20(27)28-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate?
phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate has a molecular weight of 379.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 45034728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).