ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate

C16H20N2O4 — CID 10447754

IUPACethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NN=C(c2ccc(C(C)C)cc2)C1O
InChIInChI=1S/C16H20N2O4/c1-4-22-16(21)12-14(19)13(17-18-15(12)20)11-7-5-10(6-8-11)9(2)3/h5-9,12,14,19H,4H2,1-3H3,(H,18,20)
InChIKeyTZWOYWROEZLSRM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.18
Rot. Bonds4

About ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate

ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 10447754) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID10447754
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NN=C(c2ccc(C(C)C)cc2)C1O
InChIInChI=1S/C16H20N2O4/c1-4-22-16(21)12-14(19)13(17-18-15(12)20)11-7-5-10(6-8-11)9(2)3/h5-9,12,14,19H,4H2,1-3H3,(H,18,20)
InChIKeyTZWOYWROEZLSRM-UHFFFAOYSA-N
XLogP1.18
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91459388
ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 2765443
ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
CID 117009983
ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
CID 139604107
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
CID 123507320
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethyl 2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 22298238
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
CID 54290895
ethyl 1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 36710487
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 10447754) is ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate is CCOC(=O)C1C(=O)NN=C(c2ccc(C(C)C)cc2)C1O.
What is the InChIKey of ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is TZWOYWROEZLSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-22-16(21)12-14(19)13(17-18-15(12)20)11-7-5-10(6-8-11)9(2)3/h5-9,12,14,19H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate?
ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 10447754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).