2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde

C₂₀H₁₉N₃O₂ — CID 137487647

About 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde

2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde (PubChem CID 137487647) has the molecular formula C₂₀H₁₉N₃O₂ and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde
• PubChem CID: 137487647
• Molecular Formula: C₂₀H₁₉N₃O₂
• Molecular Weight: 333.39 g/mol
• Exact Mass: 333.15
• IUPAC Name: 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde
• SMILES: O=CC1CC1C1=CCC=CC(COc2ccc(-c3ccn[nH]3)nc2)=C1
• InChI: InChI=1S/C20H19N3O2/c24-12-16-10-18(16)15-4-2-1-3-14(9-15)13-25-17-5-6-19(21-11-17)20-7-8-22-23-20/h1,3-9,11-12,16,18H,2,10,13H2,(H,22,23)
• InChIKey: ZOLACHXCOPOCMS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.39
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?

The IUPAC name of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde (CID 137487647) is 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde is O=CC1CC1C1=CCC=CC(COc2ccc(-c3ccn[nH]3)nc2)=C1.

What is the InChIKey of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?

The InChIKey is ZOLACHXCOPOCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-12-16-10-18(16)15-4-2-1-3-14(9-15)13-25-17-5-6-19(21-11-17)20-7-8-22-23-20/h1,3-9,11-12,16,18H,2,10,13H2,(H,22,23).

What are the key properties of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?

2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde has a molecular weight of 333.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 137487647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137487647 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.