1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide

C112H117N21O10S5 — CID 90890149

About 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide

1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide (PubChem CID 90890149) has the molecular formula C112H117N21O10S5 and a molecular weight of 2077.64 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide
• PubChem CID: 90890149
• Molecular Formula: C112H117N21O10S5
• Molecular Weight: 2077.64 g/mol
• Exact Mass: 2075.79
• IUPAC Name: 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide
• SMILES: C=C(O)C(c1ccccc1)n1ccc2[nH]ncc2c1=S.CON(C)C(=O)C(c1ccccc1)n1ccc2[nH]ncc2c1=S.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCCCC1.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCCCCC1.O=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH]ncc2c1=O.O=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH]ncc2c1=S
• InChI: InChI=1S/C21H24N4OS.C20H22N4OS.C20H21N3O3.C20H21N3O2S.C16H16N4O2S.C15H13N3OS/c26-20(24-12-7-2-1-3-8-13-24)19(16-9-5-4-6-10-16)25-14-11-18-17(21(25)27)15-22-23-18;25-19(23-11-6-1-2-7-12-23)18(15-8-4-3-5-9-15)24-13-10-17-16(20(24)26)14-21-22-17;24-19-16-13-21-22-17(16)11-12-23(19)18(14-7-3-1-4-8-14)20(25)26-15-9-5-2-6-10-15;24-20(25-15-9-5-2-6-10-15)18(14-7-3-1-4-8-14)23-12-11-17-16(19(23)26)13-21-22-17;1-19(22-2)15(21)14(11-6-4-3-5-7-11)20-9-8-13-12(16(20)23)10-17-18-13;1-10(19)14(11-5-3-2-4-6-11)18-8-7-13-12(15(18)20)9-16-17-13/h4-6,9-11,14-15,19H,1-3,7-8,12-13H2,(H,22,23);3-5,8-10,13-14,18H,1-2,6-7,11-12H2,(H,21,22);2*1,3-4,7-8,11-13,15,18H,2,5-6,9-10H2,(H,21,22);3-10,14H,1-2H3,(H,17,18);2-9,14,19H,1H2,(H,16,17)
• InChIKey: PWFRGDXZCNMFGL-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 361.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.64
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide?

The IUPAC name of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide (CID 90890149) is 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide.

What is the SMILES notation for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide?

The canonical SMILES for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide is C=C(O)C(c1ccccc1)n1ccc2[nH]ncc2c1=S.CON(C)C(=O)C(c1ccccc1)n1ccc2[nH]ncc2c1=S.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCCCC1.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCCCCC1.O=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH]ncc2c1=O.O=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH]ncc2c1=S.

What is the InChIKey of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide?

The InChIKey is PWFRGDXZCNMFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.C20H22N4OS.C20H21N3O3.C20H21N3O2S.C16H16N4O2S.C15H13N3OS/c26-20(24-12-7-2-1-3-8-13-24)19(16-9-5-4-6-10-16)25-14-11-18-17(21(25)27)15-22-23-18;25-19(23-11-6-1-2-7-12-23)18(15-8-4-3-5-9-15)24-13-10-17-16(20(24)26)14-21-22-17;24-19-16-13-21-22-17(16)11-12-23(19)18(14-7-3-1-4-8-14)20(25)26-15-9-5-2-6-10-15;24-20(25-15-9-5-2-6-10-15)18(14-7-3-1-4-8-14)23-12-11-17-16(19(23)26)13-21-22-17;1-19(22-2)15(21)14(11-6-4-3-5-7-11)20-9-8-13-12(16(20)23)10-17-18-13;1-10(19)14(11-5-3-2-4-6-11)18-8-7-13-12(15(18)20)9-16-17-13/h4-6,9-11,14-15,19H,1-3,7-8,12-13H2,(H,22,23);3-5,8-10,13-14,18H,1-2,6-7,11-12H2,(H,21,22);2*1,3-4,7-8,11-13,15,18H,2,5-6,9-10H2,(H,21,22);3-10,14H,1-2H3,(H,17,18);2-9,14,19H,1H2,(H,16,17).

What are the key properties of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide?

1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide has a molecular weight of 2077.64 g/mol, XLogP of 22.77, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[4,5-c]pyridine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetamide is sourced from PubChem (CID 90890149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).