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

C25H36N2O — CID 71834213

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

16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 71834213) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 71834213
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CCn1nccc1C=C1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1=O
• InChI: InChI=1S/C25H36N2O/c1-4-27-19(11-14-26-27)15-17-16-22-20-9-8-18-7-5-6-12-24(18,2)21(20)10-13-25(22,3)23(17)28/h11,14-15,18,20-22H,4-10,12-13,16H2,1-3H3
• InChIKey: LWLNXMRZXSNPHH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.90
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 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 71834213) is 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-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 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCn1nccc1C=C1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1=O.

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

The InChIKey is LWLNXMRZXSNPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-4-27-19(11-14-26-27)15-17-16-22-20-9-8-18-7-5-6-12-24(18,2)21(20)10-13-25(22,3)23(17)28/h11,14-15,18,20-22H,4-10,12-13,16H2,1-3H3.

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

16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 380.58 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71834213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).