4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C28H24Cl2N6O7 — CID 161175274

About 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 161175274) has the molecular formula C28H24Cl2N6O7 and a molecular weight of 627.44 g/mol. Its IUPAC name is 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 161175274
• Molecular Formula: C28H24Cl2N6O7
• Molecular Weight: 627.44 g/mol
• Exact Mass: 626.11
• IUPAC Name: 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1Cl.O=C(O)c1cnn2cccc2c1Cl
• InChI: InChI=1S/C10H9ClN2O2.C10H10N2O3.C8H5ClN2O2/c1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;9-7-5(8(12)13)4-10-11-3-1-2-6(7)11/h3-6H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,(H,12,13)
• InChIKey: QSCPXZNJVBQOQZ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 161.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 161175274) is 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1Cl.O=C(O)c1cnn2cccc2c1Cl.

What is the InChIKey of 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is QSCPXZNJVBQOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2.C10H10N2O3.C8H5ClN2O2/c1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;9-7-5(8(12)13)4-10-11-3-1-2-6(7)11/h3-6H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,(H,12,13).

What are the key properties of 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 627.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 161175274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).