10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H33F3N2O — CID 3875182

About 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 3875182) has the molecular formula C24H33F3N2O and a molecular weight of 422.54 g/mol. Its IUPAC name is 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 3875182
• Molecular Formula: C24H33F3N2O
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.25
• IUPAC Name: 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cn1nc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1C(F)(F)F
• InChI: InChI=1S/C24H33F3N2O/c1-22-10-8-15(30)12-14(22)4-5-16-17-6-7-19(23(17,2)11-9-18(16)22)20-13-21(24(25,26)27)29(3)28-20/h4,13,15-19,30H,5-12H2,1-3H3
• InChIKey: OFZZRUVLPSTSGV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 3875182) is 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cn1nc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1C(F)(F)F.

What is the InChIKey of 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is OFZZRUVLPSTSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O/c1-22-10-8-15(30)12-14(22)4-5-16-17-6-7-19(23(17,2)11-9-18(16)22)20-13-21(24(25,26)27)29(3)28-20/h4,13,15-19,30H,5-12H2,1-3H3.

What are the key properties of 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 422.54 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 3875182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).