5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide

C111H116N20O14S5 — CID 159183467

About 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide

5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide (PubChem CID 159183467) has the molecular formula C111H116N20O14S5 and a molecular weight of 2114.61 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide.

Molecular Properties

• Compound Name: 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide
• PubChem CID: 159183467
• Molecular Formula: C111H116N20O14S5
• Molecular Weight: 2114.61 g/mol
• Exact Mass: 2112.76
• IUPAC Name: 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide
• SMILES: C=CCOc1cccc(C(C(=O)N2CCC(O)(c3ccccc3)CC2)n2ccc3[nH][nH]c(=O)c3c2=S)c1.C=CCOc1cccc(C(C(=O)N2CCCCCC2)n2ccc3[nH][nH]c(=O)c3c2=S)c1.CC1(O)CCN(C(=O)C(c2ccccc2)n2ccc3[nH][nH]c(=O)c3c2=S)CC1.CCN(C(=O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)C(C)C.CN(C(=O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)c1ccccc1
• InChI: InChI=1S/C28H28N4O4S.C23H26N4O3S.C21H18N4O2S.C20H22N4O3S.C19H22N4O2S/c1-2-17-36-21-10-6-7-19(18-21)24(32-14-11-22-23(27(32)37)25(33)30-29-22)26(34)31-15-12-28(35,13-16-31)20-8-4-3-5-9-20;1-2-14-30-17-9-7-8-16(15-17)20(22(29)26-11-5-3-4-6-12-26)27-13-10-18-19(23(27)31)21(28)25-24-18;1-24(15-10-6-3-7-11-15)20(27)18(14-8-4-2-5-9-14)25-13-12-16-17(21(25)28)19(26)23-22-16;1-20(27)8-11-23(12-9-20)18(26)16(13-5-3-2-4-6-13)24-10-7-14-15(19(24)28)17(25)22-21-14;1-4-22(12(2)3)18(25)16(13-8-6-5-7-9-13)23-11-10-14-15(19(23)26)17(24)21-20-14/h2-11,14,18,24,35H,1,12-13,15-17H2,(H2,29,30,33);2,7-10,13,15,20H,1,3-6,11-12,14H2,(H2,24,25,28);2-13,18H,1H3,(H2,22,23,26);2-7,10,16,27H,8-9,11-12H2,1H3,(H2,21,22,25);5-12,16H,4H2,1-3H3,(H2,20,21,24)
• InChIKey: KNEQYHHKHWKZNK-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 428.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2114.61
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide?

The IUPAC name of 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide (CID 159183467) is 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide.

What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide?

The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide is C=CCOc1cccc(C(C(=O)N2CCC(O)(c3ccccc3)CC2)n2ccc3[nH][nH]c(=O)c3c2=S)c1.C=CCOc1cccc(C(C(=O)N2CCCCCC2)n2ccc3[nH][nH]c(=O)c3c2=S)c1.CC1(O)CCN(C(=O)C(c2ccccc2)n2ccc3[nH][nH]c(=O)c3c2=S)CC1.CCN(C(=O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)C(C)C.CN(C(=O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)c1ccccc1.

What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide?

The InChIKey is KNEQYHHKHWKZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S.C23H26N4O3S.C21H18N4O2S.C20H22N4O3S.C19H22N4O2S/c1-2-17-36-21-10-6-7-19(18-21)24(32-14-11-22-23(27(32)37)25(33)30-29-22)26(34)31-15-12-28(35,13-16-31)20-8-4-3-5-9-20;1-2-14-30-17-9-7-8-16(15-17)20(22(29)26-11-5-3-4-6-12-26)27-13-10-18-19(23(27)31)21(28)25-24-18;1-24(15-10-6-3-7-11-15)20(27)18(14-8-4-2-5-9-14)25-13-12-16-17(21(25)28)19(26)23-22-16;1-20(27)8-11-23(12-9-20)18(26)16(13-5-3-2-4-6-13)24-10-7-14-15(19(24)28)17(25)22-21-14;1-4-22(12(2)3)18(25)16(13-8-6-5-7-9-13)23-11-10-14-15(19(23)26)17(24)21-20-14/h2-11,14,18,24,35H,1,12-13,15-17H2,(H2,29,30,33);2,7-10,13,15,20H,1,3-6,11-12,14H2,(H2,24,25,28);2-13,18H,1H3,(H2,22,23,26);2-7,10,16,27H,8-9,11-12H2,1H3,(H2,21,22,25);5-12,16H,4H2,1-3H3,(H2,20,21,24).

What are the key properties of 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide?

5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide has a molecular weight of 2114.61 g/mol, XLogP of 17.22, 25 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-ethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenyl-N-propan-2-ylacetamide;5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one;N-methyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-N,2-diphenylacetamide is sourced from PubChem (CID 159183467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).