tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate

About tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate

tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate (PubChem CID 171807107) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Name	tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate
PubChem CID	171807107
Molecular Formula	C23H24FN5O4S
Molecular Weight	485.54 g/mol
Exact Mass	485.15
IUPAC Name	tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate
SMILES	C#CCSc1nc2c(-c3ccc(F)cc3)c(C3CN(C(=O)OC(C)(C)C)CCO3)nn2c(=O)[nH]1
InChI	InChI=1S/C23H24FN5O4S/c1-5-12-34-20-25-19-17(14-6-8-15(24)9-7-14)18(27-29(19)21(30)26-20)16-13-28(10-11-32-16)22(31)33-23(2,3)4/h1,6-9,16H,10-13H2,2-4H3,(H,25,26,30)
InChIKey	CAPOQHVVALKMFA-UHFFFAOYSA-N
XLogP	3.26
TPSA	101.82 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate (CID 171807107) is tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate is C#CCSc1nc2c(-c3ccc(F)cc3)c(C3CN(C(=O)OC(C)(C)C)CCO3)nn2c(=O)[nH]1.

What is the InChIKey of tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate?

The InChIKey is CAPOQHVVALKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-5-12-34-20-25-19-17(14-6-8-15(24)9-7-14)18(27-29(19)21(30)26-20)16-13-28(10-11-32-16)22(31)33-23(2,3)4/h1,6-9,16H,10-13H2,2-4H3,(H,25,26,30).

What are the key properties of tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate?

tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate is sourced from PubChem (CID 171807107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).