tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C25H33N5O5S — CID 137288696

About tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 137288696) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 137288696
• Molecular Formula: C25H33N5O5S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.22
• IUPAC Name: tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: [H]N=S(=O)(c1ccc(Nc2nn(C3CCC(C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1)C(C)C
• InChI: InChI=1S/C25H33N5O5S/c1-15(2)36(26,33)18-9-6-16(7-10-18)28-22-21-19(12-13-27-23(21)31)30(29-22)17-8-11-20(34-14-17)24(32)35-25(3,4)5/h6-7,9-10,12-13,15,17,20,26H,8,11,14H2,1-5H3,(H,27,31)(H,28,29)
• InChIKey: CWYMNZPXOFLDQQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 139.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 137288696) is tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is [H]N=S(=O)(c1ccc(Nc2nn(C3CCC(C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1)C(C)C.

What is the InChIKey of tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is CWYMNZPXOFLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-15(2)36(26,33)18-9-6-16(7-10-18)28-22-21-19(12-13-27-23(21)31)30(29-22)17-8-11-20(34-14-17)24(32)35-25(3,4)5/h6-7,9-10,12-13,15,17,20,26H,8,11,14H2,1-5H3,(H,27,31)(H,28,29).

What are the key properties of tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 137288696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).