[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C13H12Cl2N4O4 — CID 3947331

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O4/c1-6(23-13(22)9-2-3-10(20)19-18-9)12(21)17-11-8(15)4-7(14)5-16-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,21)
InChIKeyQWPJCUOMBZPJRF-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.52
Rot. Bonds4

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

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 3947331) has the molecular formula C13H12Cl2N4O4 and a molecular weight of 359.17 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID3947331
Molecular FormulaC13H12Cl2N4O4
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O4/c1-6(23-13(22)9-2-3-10(20)19-18-9)12(21)17-11-8(15)4-7(14)5-16-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,21)
InChIKeyQWPJCUOMBZPJRF-UHFFFAOYSA-N
XLogP1.52
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 3947331) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CC(OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is QWPJCUOMBZPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O4/c1-6(23-13(22)9-2-3-10(20)19-18-9)12(21)17-11-8(15)4-7(14)5-16-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,21).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 359.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 3947331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).