[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C16H18N2O4 — CID 7211292

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)cc1C
InChIInChI=1S/C16H18N2O4/c1-9-4-5-12(8-10(9)2)15(20)11(3)22-16(21)13-6-7-14(19)18-17-13/h4-5,8,11H,6-7H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyMYDDREMIWWXVHP-NSHDSACASA-N
MW302.33 g/mol
LogP1.68
Rot. Bonds4

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7211292) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7211292
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)cc1C
InChIInChI=1S/C16H18N2O4/c1-9-4-5-12(8-10(9)2)15(20)11(3)22-16(21)13-6-7-14(19)18-17-13/h4-5,8,11H,6-7H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyMYDDREMIWWXVHP-NSHDSACASA-N
XLogP1.68
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7211292) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is Cc1ccc(C(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is MYDDREMIWWXVHP-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-4-5-12(8-10(9)2)15(20)11(3)22-16(21)13-6-7-14(19)18-17-13/h4-5,8,11H,6-7H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7211292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).