ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate

C26H24N4O5 — CID 108747056

About ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108747056) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
• PubChem CID: 108747056
• Molecular Formula: C26H24N4O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C1COc2ccccc2O1
• InChI: InChI=1S/C26H24N4O5/c1-4-33-26(32)18-13-27-30(22-12-16(3)17-9-7-8-15(2)23(17)28-22)24(18)29-25(31)21-14-34-19-10-5-6-11-20(19)35-21/h5-13,21H,4,14H2,1-3H3,(H,29,31)
• InChIKey: QDDBLSSDJKDFCF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108747056) is ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C1COc2ccccc2O1.

What is the InChIKey of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?

The InChIKey is QDDBLSSDJKDFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-4-33-26(32)18-13-27-30(22-12-16(3)17-9-7-8-15(2)23(17)28-22)24(18)29-25(31)21-14-34-19-10-5-6-11-20(19)35-21/h5-13,21H,4,14H2,1-3H3,(H,29,31).

What are the key properties of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?

ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).