1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione

C76H73BrN12O4S3 — CID 90769720

About 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione

1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione (PubChem CID 90769720) has the molecular formula C76H73BrN12O4S3 and a molecular weight of 1394.60 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione.

Molecular Properties

• Compound Name: 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione
• PubChem CID: 90769720
• Molecular Formula: C76H73BrN12O4S3
• Molecular Weight: 1394.60 g/mol
• Exact Mass: 1392.42
• IUPAC Name: 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione
• SMILES: C=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCC(c2ccccc2)CC1.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCC(O)(c2ccc(Br)cc2)CC1.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C26H26N4S.C25H23BrN4O2S.C25H24N4O2S/c1-19(29-15-12-21(13-16-29)20-8-4-2-5-9-20)25(22-10-6-3-7-11-22)30-17-14-24-23(26(30)31)18-27-28-24;26-19-8-6-18(7-9-19)25(32)11-14-29(15-12-25)23(31)22(17-4-2-1-3-5-17)30-13-10-21-20(24(30)33)16-27-28-21;30-23(28-15-12-25(31,13-16-28)19-9-5-2-6-10-19)22(18-7-3-1-4-8-18)29-14-11-21-20(24(29)32)17-26-27-21/h2-11,14,17-18,21,25H,1,12-13,15-16H2,(H,27,28);1-10,13,16,22,32H,11-12,14-15H2,(H,27,28);1-11,14,17,22,31H,12-13,15-16H2,(H,26,27)
• InChIKey: JLGFDDKNIJDIGV-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 185.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.60
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione?

The IUPAC name of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione (CID 90769720) is 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione.

What is the SMILES notation for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione?

The canonical SMILES for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione is C=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCC(c2ccccc2)CC1.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCC(O)(c2ccc(Br)cc2)CC1.O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCC(O)(c2ccccc2)CC1.

What is the InChIKey of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione?

The InChIKey is JLGFDDKNIJDIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4S.C25H23BrN4O2S.C25H24N4O2S/c1-19(29-15-12-21(13-16-29)20-8-4-2-5-9-20)25(22-10-6-3-7-11-22)30-17-14-24-23(26(30)31)18-27-28-24;26-19-8-6-18(7-9-19)25(32)11-14-29(15-12-25)23(31)22(17-4-2-1-3-5-17)30-13-10-21-20(24(30)33)16-27-28-21;30-23(28-15-12-25(31,13-16-28)19-9-5-2-6-10-19)22(18-7-3-1-4-8-18)29-14-11-21-20(24(29)32)17-26-27-21/h2-11,14,17-18,21,25H,1,12-13,15-16H2,(H,27,28);1-10,13,16,22,32H,11-12,14-15H2,(H,27,28);1-11,14,17,22,31H,12-13,15-16H2,(H,26,27).

What are the key properties of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione?

1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione has a molecular weight of 1394.60 g/mol, XLogP of 15.23, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione is sourced from PubChem (CID 90769720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).