[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate

C18H20N2O4 — CID 18080825

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OC(C)C(=O)c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C18H20N2O4/c1-4-11-20-16(21)10-9-15(19-20)18(23)24-13(3)17(22)14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3
InChIKeyJASUJYMGWRQJBV-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.39
Rot. Bonds6

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 18080825) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID18080825
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OC(C)C(=O)c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C18H20N2O4/c1-4-11-20-16(21)10-9-15(19-20)18(23)24-13(3)17(22)14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3
InChIKeyJASUJYMGWRQJBV-UHFFFAOYSA-N
XLogP2.39
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080601
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18091621
N-[(4-methylphenyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 18105453
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 95764713
(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7246945
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18289394
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 18080825) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OC(C)C(=O)c2ccc(C)cc2)ccc1=O.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is JASUJYMGWRQJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-11-20-16(21)10-9-15(19-20)18(23)24-13(3)17(22)14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 18080825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).