5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)

C89H79F9N24O16S5 — CID 159374205

About 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)

5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159374205) has the molecular formula C89H79F9N24O16S5 and a molecular weight of 2072.08 g/mol. Its IUPAC name is 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159374205
• Molecular Formula: C89H79F9N24O16S5
• Molecular Weight: 2072.08 g/mol
• Exact Mass: 2070.46
• IUPAC Name: 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(CN2CCc3c(cnn3C3=CC(=O)NS3=O)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=C(n2cc3c(n2)CCN(Cc2ccccn2)C3)S(=O)N1.O=C1C=C(n2ncc3c2CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1.O=C1C=C(n2ncc3c2CN(Cc2cccc(Oc4ccccc4)c2)C3)S(=O)N1.O=C1C=C(n2ncc3c2CN(Cc2cnc4ccccc4c2)C3)S(=O)N1
• InChI: InChI=1S/C21H18N4O3S.C18H15N5O2S.C16H17N5O3S.C15H12F3N5O2S.C15H15N5O2S.2C2HF3O2/c26-20-10-21(29(27)23-20)25-19-14-24(13-16(19)11-22-25)12-15-5-4-8-18(9-15)28-17-6-2-1-3-7-17;24-17-6-18(26(25)21-17)23-16-11-22(10-14(16)8-20-23)9-12-5-13-3-1-2-4-15(13)19-7-12;1-24-15-3-2-11(7-17-15)9-20-5-4-13-12(10-20)8-18-21(13)16-6-14(22)19-25(16)23;16-15(17,18)12-2-1-9(4-19-12)6-22-7-10-5-20-23(11(10)8-22)14-3-13(24)21-26(14)25;21-14-7-15(23(22)18-14)20-9-11-8-19(6-4-13(11)17-20)10-12-3-1-2-5-16-12;2*3-2(4,5)1(6)7/h1-11H,12-14H2,(H,23,26);1-8H,9-11H2,(H,21,24);2-3,6-8H,4-5,9-10H2,1H3,(H,19,22);1-5H,6-8H2,(H,21,24);1-3,5,7,9H,4,6,8,10H2,(H,18,21);2*(H,6,7)
• InChIKey: VVGNGHYOPLIKFX-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 480.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.08
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid) (CID 159374205) is 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCc3c(cnn3C3=CC(=O)NS3=O)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=C(n2cc3c(n2)CCN(Cc2ccccn2)C3)S(=O)N1.O=C1C=C(n2ncc3c2CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1.O=C1C=C(n2ncc3c2CN(Cc2cccc(Oc4ccccc4)c2)C3)S(=O)N1.O=C1C=C(n2ncc3c2CN(Cc2cnc4ccccc4c2)C3)S(=O)N1.

What is the InChIKey of 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VVGNGHYOPLIKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S.C18H15N5O2S.C16H17N5O3S.C15H12F3N5O2S.C15H15N5O2S.2C2HF3O2/c26-20-10-21(29(27)23-20)25-19-14-24(13-16(19)11-22-25)12-15-5-4-8-18(9-15)28-17-6-2-1-3-7-17;24-17-6-18(26(25)21-17)23-16-11-22(10-14(16)8-20-23)9-12-5-13-3-1-2-4-15(13)19-7-12;1-24-15-3-2-11(7-17-15)9-20-5-4-13-12(10-20)8-18-21(13)16-6-14(22)19-25(16)23;16-15(17,18)12-2-1-9(4-19-12)6-22-7-10-5-20-23(11(10)8-22)14-3-13(24)21-26(14)25;21-14-7-15(23(22)18-14)20-9-11-8-19(6-4-13(11)17-20)10-12-3-1-2-5-16-12;2*3-2(4,5)1(6)7/h1-11H,12-14H2,(H,23,26);1-8H,9-11H2,(H,21,24);2-3,6-8H,4-5,9-10H2,1H3,(H,19,22);1-5H,6-8H2,(H,21,24);1-3,5,7,9H,4,6,8,10H2,(H,18,21);2*(H,6,7).

What are the key properties of 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid)?

5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2072.08 g/mol, XLogP of 7.86, 18 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(6-methoxy-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-[(3-phenoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1,2-thiazol-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159374205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).