formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C18H21N7O4S — CID 155939162

About formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 155939162) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 155939162
• Molecular Formula: C18H21N7O4S
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.14
• IUPAC Name: formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: CCCc1nnc(N2CC(C(=O)NCc3[nH]nc4ncccc34)CC2=O)s1.O=CO
• InChI: InChI=1S/C17H19N7O2S.CH2O2/c1-2-4-13-21-23-17(27-13)24-9-10(7-14(24)25)16(26)19-8-12-11-5-3-6-18-15(11)22-20-12;2-1-3/h3,5-6,10H,2,4,7-9H2,1H3,(H,19,26)(H,18,20,22);1H,(H,2,3)
• InChIKey: XCFOQWDDHOSSIV-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 155939162) is formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is CCCc1nnc(N2CC(C(=O)NCc3[nH]nc4ncccc34)CC2=O)s1.O=CO.

What is the InChIKey of formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is XCFOQWDDHOSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S.CH2O2/c1-2-4-13-21-23-17(27-13)24-9-10(7-14(24)25)16(26)19-8-12-11-5-3-6-18-15(11)22-20-12;2-1-3/h3,5-6,10H,2,4,7-9H2,1H3,(H,19,26)(H,18,20,22);1H,(H,2,3).

What are the key properties of formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155939162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).