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

C15H14N4O4 — CID 7211340

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@H](OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H14N4O4/c1-9(23-15(22)12-6-7-13(20)19-18-12)14(21)17-11-4-2-10(8-16)3-5-11/h2-5,9H,6-7H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyGIUVSKJXSXIOEL-VIFPVBQESA-N
MW314.30 g/mol
LogP0.69
Rot. Bonds4

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7211340) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7211340
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@H](OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H14N4O4/c1-9(23-15(22)12-6-7-13(20)19-18-12)14(21)17-11-4-2-10(8-16)3-5-11/h2-5,9H,6-7H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyGIUVSKJXSXIOEL-VIFPVBQESA-N
XLogP0.69
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194863
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194856
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7720747
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 51968652
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7211340) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is C[C@H](OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is GIUVSKJXSXIOEL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14N4O4/c1-9(23-15(22)12-6-7-13(20)19-18-12)14(21)17-11-4-2-10(8-16)3-5-11/h2-5,9H,6-7H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7211340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).