tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate

C22H26F3N7O5S — CID 175714476

About tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate

tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 175714476) has the molecular formula C22H26F3N7O5S and a molecular weight of 557.56 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
• PubChem CID: 175714476
• Molecular Formula: C22H26F3N7O5S
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.17
• IUPAC Name: tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cn1cc(-c2cc(OS(=O)(=O)C(F)(F)F)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C13H8F3N5O3S.C9H18N2O2/c1-20-6-10(5-18-20)8-2-11(24-25(22,23)13(14,15)16)12-9(3-17)4-19-21(12)7-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2,4-7H,1H3;10H,4-7H2,1-3H3
• InChIKey: FYXZURSUTYNOJL-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 143.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?

The IUPAC name of tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate (CID 175714476) is tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CCNCC1.Cn1cc(-c2cc(OS(=O)(=O)C(F)(F)F)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?

The InChIKey is FYXZURSUTYNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O3S.C9H18N2O2/c1-20-6-10(5-18-20)8-2-11(24-25(22,23)13(14,15)16)12-9(3-17)4-19-21(12)7-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2,4-7H,1H3;10H,4-7H2,1-3H3.

What are the key properties of tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?

tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 557.56 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).