2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one

C22H26N4O3 — CID 123511294

About 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one

2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one (PubChem CID 123511294) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one
• PubChem CID: 123511294
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one
• SMILES: [C-]#[N+]C1=NN(OCO)C(=O)C1=Cc1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C
• InChI: InChI=1S/C22H26N4O3/c1-21(2)6-8-25-9-7-22(3,4)17-12-14(11-16(21)18(17)25)10-15-19(23-5)24-26(20(15)28)29-13-27/h10-12,27H,6-9,13H2,1-4H3
• InChIKey: WGWRSHAJMRUHOL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 69.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one?

The IUPAC name of 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one (CID 123511294) is 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one.

What is the SMILES notation for 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one?

The canonical SMILES for 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one is [C-]#[N+]C1=NN(OCO)C(=O)C1=Cc1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C.

What is the InChIKey of 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one?

The InChIKey is WGWRSHAJMRUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-21(2)6-8-25-9-7-22(3,4)17-12-14(11-16(21)18(17)25)10-15-19(23-5)24-26(20(15)28)29-13-27/h10-12,27H,6-9,13H2,1-4H3.

What are the key properties of 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one?

2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one has a molecular weight of 394.48 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 123511294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).