1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C12H16FN3O4S — CID 155716316

About 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 155716316) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• PubChem CID: 155716316
• Molecular Formula: C12H16FN3O4S
• Molecular Weight: 317.34 g/mol
• Exact Mass: 317.08
• IUPAC Name: 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2c(c(C(=O)O)nn2SF)C1
• InChI: InChI=1S/C12H16FN3O4S/c1-12(2,3)20-11(19)15-5-4-8-7(6-15)9(10(17)18)14-16(8)21-13/h4-6H2,1-3H3,(H,17,18)
• InChIKey: DWGOPYPTXRPOLZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.34
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 155716316) is 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCc2c(c(C(=O)O)nn2SF)C1.

What is the InChIKey of 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The InChIKey is DWGOPYPTXRPOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-12(2,3)20-11(19)15-5-4-8-7(6-15)9(10(17)18)14-16(8)21-13/h4-6H2,1-3H3,(H,17,18).

What are the key properties of 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 155716316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).