(2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

C33H32F6N6O6S4 — CID 167588258

About (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

(2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (PubChem CID 167588258) has the molecular formula C33H32F6N6O6S4 and a molecular weight of 850.91 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
• PubChem CID: 167588258
• Molecular Formula: C33H32F6N6O6S4
• Molecular Weight: 850.91 g/mol
• Exact Mass: 850.12
• IUPAC Name: (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
• SMILES: O=C([C@H](CO)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc(CCC(F)(F)F)s3)nc2C1.O=S(=O)(c1ccc(CCC(F)(F)F)s1)n1cc2c(n1)CNC2
• InChI: InChI=1S/C21H20F3N3O4S2.C12H12F3N3O2S2/c22-21(23,24)9-8-16-6-7-19(32-16)33(30,31)27-11-15-10-26(12-18(15)25-27)20(29)17(13-28)14-4-2-1-3-5-14;13-12(14,15)4-3-9-1-2-11(21-9)22(19,20)18-7-8-5-16-6-10(8)17-18/h1-7,11,17,28H,8-10,12-13H2;1-2,7,16H,3-6H2/t17-;/m1./s1
• InChIKey: IBUFQAUORMZTBQ-UNTBIKODSA-N
• XLogP: 5.57
• TPSA: 156.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?

The IUPAC name of (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (CID 167588258) is (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.

What is the SMILES notation for (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?

The canonical SMILES for (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is O=C([C@H](CO)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc(CCC(F)(F)F)s3)nc2C1.O=S(=O)(c1ccc(CCC(F)(F)F)s1)n1cc2c(n1)CNC2.

What is the InChIKey of (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?

The InChIKey is IBUFQAUORMZTBQ-UNTBIKODSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2.C12H12F3N3O2S2/c22-21(23,24)9-8-16-6-7-19(32-16)33(30,31)27-11-15-10-26(12-18(15)25-27)20(29)17(13-28)14-4-2-1-3-5-14;13-12(14,15)4-3-9-1-2-11(21-9)22(19,20)18-7-8-5-16-6-10(8)17-18/h1-7,11,17,28H,8-10,12-13H2;1-2,7,16H,3-6H2/t17-;/m1./s1.

What are the key properties of (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?

(2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole has a molecular weight of 850.91 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-phenyl-1-[2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one;2-[5-(3,3,3-trifluoropropyl)thiophen-2-yl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 167588258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).