zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C39H44F6N4O10S2Zn — CID 159468471

About zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 159468471) has the molecular formula C39H44F6N4O10S2Zn and a molecular weight of 972.31 g/mol. Its IUPAC name is zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 159468471
• Molecular Formula: C39H44F6N4O10S2Zn
• Molecular Weight: 972.31 g/mol
• Exact Mass: 970.17
• IUPAC Name: zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
• SMILES: CC(C)(C)OO.CC(C)(O)c1ccc(-c2cn3c(C(F)F)ccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1.O=S([O-])C(F)F.O=S([O-])C(F)F.[Zn+2]
• InChI: InChI=1S/C17H16F2N2O2.C16H16N2O2.C4H10O2.2CH2F2O2S.Zn/c1-17(2,23)11-5-3-10(4-6-11)12-9-21-13(15(18)19)7-8-14(21)16(22)20-12;1-16(2,20)12-7-5-11(6-8-12)13-10-18-9-3-4-14(18)15(19)17-13;1-4(2,3)6-5;2*2-1(3)6(4)5;/h3-9,15,23H,1-2H3,(H,20,22);3-10,20H,1-2H3,(H,17,19);5H,1-3H3;2*1H,(H,4,5);/q;;;;;+2/p-2
• InChIKey: LVMMHGNSMNBXPN-UHFFFAOYSA-L
• XLogP: 7.43
• TPSA: 224.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.31
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 159468471) is zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is CC(C)(C)OO.CC(C)(O)c1ccc(-c2cn3c(C(F)F)ccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1.O=S([O-])C(F)F.O=S([O-])C(F)F.[Zn+2].

What is the InChIKey of zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is LVMMHGNSMNBXPN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H16F2N2O2.C16H16N2O2.C4H10O2.2CH2F2O2S.Zn/c1-17(2,23)11-5-3-10(4-6-11)12-9-21-13(15(18)19)7-8-14(21)16(22)20-12;1-16(2,20)12-7-5-11(6-8-12)13-10-18-9-3-4-14(18)15(19)17-13;1-4(2,3)6-5;2*2-1(3)6(4)5;/h3-9,15,23H,1-2H3,(H,20,22);3-10,20H,1-2H3,(H,17,19);5H,1-3H3;2*1H,(H,4,5);/q;;;;;+2/p-2.

What are the key properties of zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 972.31 g/mol, XLogP of 7.43, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 159468471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).