(16Z)-16-[(1,3-dimethylpyrazol-4-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 6422891

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

(16Z)-16-[(1,3-dimethylpyrazol-4-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 6422891) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (16Z)-16-[(1,3-dimethylpyrazol-4-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: (16Z)-16-[(1,3-dimethylpyrazol-4-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: 6422891
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: (16Z)-16-[(1,3-dimethylpyrazol-4-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: Cc1nn(C)cc1/C=C1/CC2C3CCC4CCCCC4(C)C3CCC2(C)C1=O
• InChI: InChI=1S/C25H36N2O/c1-16-18(15-27(4)26-16)13-17-14-22-20-9-8-19-7-5-6-11-24(19,2)21(20)10-12-25(22,3)23(17)28/h13,15,19-22H,5-12,14H2,1-4H3/b17-13-
• InChIKey: KVDDTNQRMJYZPQ-LGMDPLHJSA-N
• XLogP: 5.72
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.72
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 (16Z)-16-[(1,3-dimethylpyrazol-4-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 (16Z)-16-[(1,3-dimethylpyrazol-4-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 6422891) is (16Z)-16-[(1,3-dimethylpyrazol-4-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 (16Z)-16-[(1,3-dimethylpyrazol-4-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 (16Z)-16-[(1,3-dimethylpyrazol-4-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 Cc1nn(C)cc1/C=C1/CC2C3CCC4CCCCC4(C)C3CCC2(C)C1=O.

What is the InChIKey of (16Z)-16-[(1,3-dimethylpyrazol-4-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 KVDDTNQRMJYZPQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H36N2O/c1-16-18(15-27(4)26-16)13-17-14-22-20-9-8-19-7-5-6-11-24(19,2)21(20)10-12-25(22,3)23(17)28/h13,15,19-22H,5-12,14H2,1-4H3/b17-13-.

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

(16Z)-16-[(1,3-dimethylpyrazol-4-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 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z)-16-[(1,3-dimethylpyrazol-4-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 6422891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).