tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C25H29N5O6S — CID 146011757

About tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 146011757) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 146011757
• Molecular Formula: C25H29N5O6S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.18
• IUPAC Name: tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CC[C@](CC#N)(N2N/C(=N\c3ccc(S(C)(=O)=O)cc3)C3C(=O)N=CC=C32)CO1
• InChI: InChI=1S/C25H29N5O6S/c1-24(2,3)36-23(32)19-9-11-25(12-13-26,15-35-19)30-18-10-14-27-22(31)20(18)21(29-30)28-16-5-7-17(8-6-16)37(4,33)34/h5-8,10,14,19-20H,9,11-12,15H2,1-4H3,(H,28,29)/t19-,20?,25+/m0/s1
• InChIKey: PRGPIHSYIZVHGX-GLCHINNNSA-N
• XLogP: 2.22
• TPSA: 150.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 146011757) is tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@](CC#N)(N2N/C(=N\c3ccc(S(C)(=O)=O)cc3)C3C(=O)N=CC=C32)CO1.

What is the InChIKey of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is PRGPIHSYIZVHGX-GLCHINNNSA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-24(2,3)36-23(32)19-9-11-25(12-13-26,15-35-19)30-18-10-14-27-22(31)20(18)21(29-30)28-16-5-7-17(8-6-16)37(4,33)34/h5-8,10,14,19-20H,9,11-12,15H2,1-4H3,(H,28,29)/t19-,20?,25+/m0/s1.

What are the key properties of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 146011757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).