[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C16H19N3O4 — CID 41052013

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(N)=O)CCC2=O)c1
InChIInChI=1S/C16H19N3O4/c1-9-4-5-10(2)13(8-9)19-14(20)7-6-12(18-19)16(22)23-11(3)15(17)21/h4-5,8,11H,6-7H2,1-3H3,(H2,17,21)/t11-/m1/s1
InChIKeyMGBJWMIBLFWVRQ-LLVKDONJSA-N
MW317.35 g/mol
LogP1.20
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 41052013) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID41052013
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(N)=O)CCC2=O)c1
InChIInChI=1S/C16H19N3O4/c1-9-4-5-10(2)13(8-9)19-14(20)7-6-12(18-19)16(22)23-11(3)15(17)21/h4-5,8,11H,6-7H2,1-3H3,(H2,17,21)/t11-/m1/s1
InChIKeyMGBJWMIBLFWVRQ-LLVKDONJSA-N
XLogP1.20
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 41052013) is [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(N)=O)CCC2=O)c1.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is MGBJWMIBLFWVRQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9-4-5-10(2)13(8-9)19-14(20)7-6-12(18-19)16(22)23-11(3)15(17)21/h4-5,8,11H,6-7H2,1-3H3,(H2,17,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 41052013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).