ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate

C24H25N3O4 — CID 16839388

IUPACethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)C(CC)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-18(17-12-7-6-8-13-17)23(29)25-19-15-21(28)27(20-14-10-9-11-16(20)3)26-22(19)24(30)31-5-2/h6-15,18H,4-5H2,1-3H3,(H,25,29)
InChIKeyQURQUBCWKGNWTN-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.85
Rot. Bonds7

About ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate

ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate (PubChem CID 16839388) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
PubChem CID16839388
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)C(CC)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-18(17-12-7-6-8-13-17)23(29)25-19-15-21(28)27(20-14-10-9-11-16(20)3)26-22(19)24(30)31-5-2/h6-15,18H,4-5H2,1-3H3,(H,25,29)
InChIKeyQURQUBCWKGNWTN-UHFFFAOYSA-N
XLogP3.85
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839487
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839406
ethyl 4-[(2-ethoxybenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16802232
ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839357
ethyl 4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839433
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7588551
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate (CID 16839388) is ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)C(CC)c1ccccc1.
What is the InChIKey of ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate?
The InChIKey is QURQUBCWKGNWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-18(17-12-7-6-8-13-17)23(29)25-19-15-21(28)27(20-14-10-9-11-16(20)3)26-22(19)24(30)31-5-2/h6-15,18H,4-5H2,1-3H3,(H,25,29).
What are the key properties of ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate?
ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 16839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).