10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C24H34N2O — CID 71834214

About 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 71834214) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 71834214
• Molecular Formula: C24H34N2O
• Molecular Weight: 366.55 g/mol
• Exact Mass: 366.27
• IUPAC Name: 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: Cn1nccc1C=C1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1=O
• InChI: InChI=1S/C24H34N2O/c1-23-11-5-4-6-17(23)7-8-19-20(23)9-12-24(2)21(19)15-16(22(24)27)14-18-10-13-25-26(18)3/h10,13-14,17,19-21H,4-9,11-12,15H2,1-3H3
• InChIKey: AZOKMFUETPLROZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 71834214) is 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is Cn1nccc1C=C1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1=O.

What is the InChIKey of 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is AZOKMFUETPLROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-23-11-5-4-6-17(23)7-8-19-20(23)9-12-24(2)21(19)15-16(22(24)27)14-18-10-13-25-26(18)3/h10,13-14,17,19-21H,4-9,11-12,15H2,1-3H3.

What are the key properties of 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 366.55 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71834214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).