2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C27H36ClN3O2 — CID 123393821

About 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123393821) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

• Compound Name: 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 123393821
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4ncc5cc(Cl)ncc54)CCC32)C1
• InChI: InChI=1S/C27H36ClN3O2/c1-26(33)9-7-18-16(12-26)3-4-20-19(18)8-10-27(2)21(20)5-6-22(27)24(32)15-31-23-14-29-25(28)11-17(23)13-30-31/h11,13-14,16,18-22,33H,3-10,12,15H2,1-2H3
• InChIKey: DDVFOWWFGKAZHH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.06
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The IUPAC name of 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 123393821) is 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

What is the SMILES notation for 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The canonical SMILES for 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4ncc5cc(Cl)ncc54)CCC32)C1.

What is the InChIKey of 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The InChIKey is DDVFOWWFGKAZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-26(33)9-7-18-16(12-26)3-4-20-19(18)8-10-27(2)21(20)5-6-22(27)24(32)15-31-23-14-29-25(28)11-17(23)13-30-31/h11,13-14,16,18-22,33H,3-10,12,15H2,1-2H3.

What are the key properties of 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 470.06 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123393821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).