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

C80H73F6N25O15S5 — CID 158851221

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

acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 158851221) has the molecular formula C80H73F6N25O15S5 and a molecular weight of 1898.95 g/mol. Its IUPAC name is acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158851221
• Molecular Formula: C80H73F6N25O15S5
• Molecular Weight: 1898.95 g/mol
• Exact Mass: 1897.42
• IUPAC Name: acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)O.COc1ccc(CN2Cc3cnn(C4=CC(=O)NS4=O)c3C2)cn1.O=C(O)C(F)(F)F.O=C1C=C(n2cc3c(n2)CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1.O=C1C=C(n2cc3c(n2)CN(Cc2ccccn2)C3)S(=O)N1.O=C1C=C(n2cc3c(n2)CN(Cc2ccncc2)C3)S(=O)N1.O=C1C=C(n2cc3c(n2)CN(Cc2cnc4ccccc4c2)C3)S(=O)N1
• InChI: InChI=1S/C18H15N5O2S.C15H12F3N5O2S.C15H15N5O3S.2C14H13N5O2S.C2HF3O2.C2H4O2/c24-17-6-18(26(25)21-17)23-10-14-9-22(11-16(14)20-23)8-12-5-13-3-1-2-4-15(13)19-7-12;16-15(17,18)12-2-1-9(4-19-12)5-22-6-10-7-23(20-11(10)8-22)14-3-13(24)21-26(14)25;1-23-14-3-2-10(5-16-14)7-19-8-11-6-17-20(12(11)9-19)15-4-13(21)18-24(15)22;20-13-5-14(22(21)17-13)19-8-11-7-18(9-12(11)16-19)6-10-1-3-15-4-2-10;20-13-5-14(22(21)17-13)19-7-10-6-18(9-12(10)16-19)8-11-3-1-2-4-15-11;3-2(4,5)1(6)7;1-2(3)4/h1-7,10H,8-9,11H2,(H,21,24);1-4,7H,5-6,8H2,(H,21,24);2-6H,7-9H2,1H3,(H,18,21);1-5,8H,6-7,9H2,(H,17,20);1-5,7H,6,8-9H2,(H,17,20);(H,6,7);1H3,(H,3,4)
• InChIKey: XIMSBLHQULXIEZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 484.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.95
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

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

The IUPAC name of acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid (CID 158851221) is acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid is CC(=O)O.COc1ccc(CN2Cc3cnn(C4=CC(=O)NS4=O)c3C2)cn1.O=C(O)C(F)(F)F.O=C1C=C(n2cc3c(n2)CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1.O=C1C=C(n2cc3c(n2)CN(Cc2ccccn2)C3)S(=O)N1.O=C1C=C(n2cc3c(n2)CN(Cc2ccncc2)C3)S(=O)N1.O=C1C=C(n2cc3c(n2)CN(Cc2cnc4ccccc4c2)C3)S(=O)N1.

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

The InChIKey is XIMSBLHQULXIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S.C15H12F3N5O2S.C15H15N5O3S.2C14H13N5O2S.C2HF3O2.C2H4O2/c24-17-6-18(26(25)21-17)23-10-14-9-22(11-16(14)20-23)8-12-5-13-3-1-2-4-15(13)19-7-12;16-15(17,18)12-2-1-9(4-19-12)5-22-6-10-7-23(20-11(10)8-22)14-3-13(24)21-26(14)25;1-23-14-3-2-10(5-16-14)7-19-8-11-6-17-20(12(11)9-19)15-4-13(21)18-24(15)22;20-13-5-14(22(21)17-13)19-8-11-7-18(9-12(11)16-19)6-10-1-3-15-4-2-10;20-13-5-14(22(21)17-13)19-7-10-6-18(9-12(10)16-19)8-11-3-1-2-4-15-11;3-2(4,5)1(6)7;1-2(3)4/h1-7,10H,8-9,11H2,(H,21,24);1-4,7H,5-6,8H2,(H,21,24);2-6H,7-9H2,1H3,(H,18,21);1-5,8H,6-7,9H2,(H,17,20);1-5,7H,6,8-9H2,(H,17,20);(H,6,7);1H3,(H,3,4).

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

acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 1898.95 g/mol, XLogP of 4.83, 16 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-[5-[(6-methoxy-3-pyridinyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-2-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-(quinolin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158851221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).