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

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

tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 140938502) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID	140938502
Molecular Formula	C20H24F3N5O4S
Molecular Weight	487.50 g/mol
Exact Mass	487.15
IUPAC Name	tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILES	[H]/N=C(\SCC(=O)C(F)(F)F)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChI	InChI=1S/C20H24F3N5O4S/c1-19(2,3)32-18(31)27-6-4-11(5-7-27)13-8-15(30)26-17-12(9-25-28(13)17)16(24)33-10-14(29)20(21,22)23/h8-9,11,24H,4-7,10H2,1-3H3,(H,26,30)/b24-16-
InChIKey	RFNNHLDARYFZEW-JLPGSUDCSA-N
XLogP	3.33
TPSA	120.62 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 140938502) is tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is [H]/N=C(\SCC(=O)C(F)(F)F)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.

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

The InChIKey is RFNNHLDARYFZEW-JLPGSUDCSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-19(2,3)32-18(31)27-6-4-11(5-7-27)13-8-15(30)26-17-12(9-25-28(13)17)16(24)33-10-14(29)20(21,22)23/h8-9,11,24H,4-7,10H2,1-3H3,(H,26,30)/b24-16-.

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

tert-butyl 4-[5-oxo-3-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 487.50 g/mol, XLogP of 3.33, 4 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-[C-(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbonimidoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140938502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).