5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid

C76H79N15O12S3 — CID 91044001

About 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid

5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid (PubChem CID 91044001) has the molecular formula C76H79N15O12S3 and a molecular weight of 1490.76 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid
• PubChem CID: 91044001
• Molecular Formula: C76H79N15O12S3
• Molecular Weight: 1490.76 g/mol
• Exact Mass: 1489.52
• IUPAC Name: 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid
• SMILES: C=CCOc1cccc(C(C(=O)O)n2ccc3[nH][nH]c(=O)c3c2=S)c1.O=C(C(c1cccc(O)c1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCCCCC1.O=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=O)N1CCCCCC1.O=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCCCC1
• InChI: InChI=1S/C20H22N4O3S.C20H22N4O3.C19H20N4O2S.C17H15N3O4S/c25-14-7-5-6-13(12-14)17(19(27)23-9-3-1-2-4-10-23)24-11-8-15-16(20(24)28)18(26)22-21-15;25-18-16-15(21-22-18)10-13-24(19(16)26)17(14-8-4-3-5-9-14)20(27)23-11-6-1-2-7-12-23;24-17-15-14(20-21-17)9-12-23(19(15)26)16(13-7-3-1-4-8-13)18(25)22-10-5-2-6-11-22;1-2-8-24-11-5-3-4-10(9-11)14(17(22)23)20-7-6-12-13(16(20)25)15(21)19-18-12/h5-8,11-12,17,25H,1-4,9-10H2,(H2,21,22,26);3-5,8-10,13,17H,1-2,6-7,11-12H2,(H2,21,22,25);1,3-4,7-9,12,16H,2,5-6,10-11H2,(H2,20,21,24);2-7,9,14H,1,8H2,(H,22,23)(H2,18,19,21)
• InChIKey: AWZUFRNJTDPPIK-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 359.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1490.76
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid?

The IUPAC name of 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid (CID 91044001) is 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid.

What is the SMILES notation for 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid?

The canonical SMILES for 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid is C=CCOc1cccc(C(C(=O)O)n2ccc3[nH][nH]c(=O)c3c2=S)c1.O=C(C(c1cccc(O)c1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCCCCC1.O=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=O)N1CCCCCC1.O=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCCCC1.

What is the InChIKey of 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid?

The InChIKey is AWZUFRNJTDPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S.C20H22N4O3.C19H20N4O2S.C17H15N3O4S/c25-14-7-5-6-13(12-14)17(19(27)23-9-3-1-2-4-10-23)24-11-8-15-16(20(24)28)18(26)22-21-15;25-18-16-15(21-22-18)10-13-24(19(16)26)17(14-8-4-3-5-9-14)20(27)23-11-6-1-2-7-12-23;24-17-15-14(20-21-17)9-12-23(19(15)26)16(13-7-3-1-4-8-13)18(25)22-10-5-2-6-11-22;1-2-8-24-11-5-3-4-10(9-11)14(17(22)23)20-7-6-12-13(16(20)25)15(21)19-18-12/h5-8,11-12,17,25H,1-4,9-10H2,(H2,21,22,26);3-5,8-10,13,17H,1-2,6-7,11-12H2,(H2,21,22,25);1,3-4,7-9,12,16H,2,5-6,10-11H2,(H2,20,21,24);2-7,9,14H,1,8H2,(H,22,23)(H2,18,19,21).

What are the key properties of 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid?

5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid has a molecular weight of 1490.76 g/mol, XLogP of 10.71, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(azepan-1-yl)-1-(3-hydroxyphenyl)-2-oxoethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(azepan-1-yl)-2-oxo-1-phenylethyl]-1,2-dihydropyrazolo[4,3-c]pyridine-3,4-dione;5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid is sourced from PubChem (CID 91044001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).