ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C21H29N3O3S — CID 26144037

About ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26144037) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 26144037
• Molecular Formula: C21H29N3O3S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.19
• IUPAC Name: ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)CCc1cccs1)CC2
• InChI: InChI=1S/C21H29N3O3S/c1-4-27-21(26)20-17-14-23(19(25)8-7-16-6-5-13-28-16)11-10-18(17)24(22-20)12-9-15(2)3/h5-6,13,15H,4,7-12,14H2,1-3H3
• InChIKey: PXYQKZIJIIIKFB-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26144037) is ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)CCc1cccs1)CC2.

What is the InChIKey of ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is PXYQKZIJIIIKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-27-21(26)20-17-14-23(19(25)8-7-16-6-5-13-28-16)11-10-18(17)24(22-20)12-9-15(2)3/h5-6,13,15H,4,7-12,14H2,1-3H3.

What are the key properties of ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-methylbutyl)-5-(3-thiophen-2-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26144037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).