[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C19H19N3O4 — CID 3497570

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H19N3O4/c1-12-10-15(13(2)22(12)14-6-4-3-5-7-14)17(23)11-26-19(25)16-8-9-18(24)21-20-16/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
InChIKeyLIGFCQLBHAMVGD-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.09
Rot. Bonds5

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 3497570) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID3497570
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H19N3O4/c1-12-10-15(13(2)22(12)14-6-4-3-5-7-14)17(23)11-26-19(25)16-8-9-18(24)21-20-16/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
InChIKeyLIGFCQLBHAMVGD-UHFFFAOYSA-N
XLogP2.09
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 3497570) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is LIGFCQLBHAMVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-10-15(13(2)22(12)14-6-4-3-5-7-14)17(23)11-26-19(25)16-8-9-18(24)21-20-16/h3-7,10H,8-9,11H2,1-2H3,(H,21,24).
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 3497570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).