tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C20H24F3N5O5S — CID 137251805

About tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137251805) has the molecular formula C20H24F3N5O5S and a molecular weight of 503.50 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137251805
• Molecular Formula: C20H24F3N5O5S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.15
• IUPAC Name: tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NSCC(=O)C(F)(F)F)cnn23)CC1
• InChI: InChI=1S/C20H24F3N5O5S/c1-19(2,3)33-18(32)27-6-4-11(5-7-27)13-8-15(30)25-16-12(9-24-28(13)16)17(31)26-34-10-14(29)20(21,22)23/h8-9,11H,4-7,10H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: YHIAUCHCIHKTDY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137251805) is tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NSCC(=O)C(F)(F)F)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is YHIAUCHCIHKTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O5S/c1-19(2,3)33-18(32)27-6-4-11(5-7-27)13-8-15(30)25-16-12(9-24-28(13)16)17(31)26-34-10-14(29)20(21,22)23/h8-9,11H,4-7,10H2,1-3H3,(H,25,30)(H,26,31).

What are the key properties of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137251805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).