[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C19H23N3O5 — CID 27727999

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2=NN(C)C(=O)CC2)cc1
InChIInChI=1S/C19H23N3O5/c1-12(2)10-17(24)20-14-6-4-13(5-7-14)16(23)11-27-19(26)15-8-9-18(25)22(3)21-15/h4-7,12H,8-11H2,1-3H3,(H,20,24)
InChIKeyMAJBAYGCNFXFMI-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.01
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 27727999) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID27727999
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2=NN(C)C(=O)CC2)cc1
InChIInChI=1S/C19H23N3O5/c1-12(2)10-17(24)20-14-6-4-13(5-7-14)16(23)11-27-19(26)15-8-9-18(25)22(3)21-15/h4-7,12H,8-11H2,1-3H3,(H,20,24)
InChIKeyMAJBAYGCNFXFMI-UHFFFAOYSA-N
XLogP2.01
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-oxo-2-(propan-2-ylamino)ethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 39866549
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355821
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672683
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
CID 8519422

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 27727999) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2=NN(C)C(=O)CC2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is MAJBAYGCNFXFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-12(2)10-17(24)20-14-6-4-13(5-7-14)16(23)11-27-19(26)15-8-9-18(25)22(3)21-15/h4-7,12H,8-11H2,1-3H3,(H,20,24).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 27727999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).