5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole

C36H36Br2F2N8O6 — CID 164986551

About 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole (PubChem CID 164986551) has the molecular formula C36H36Br2F2N8O6 and a molecular weight of 874.54 g/mol. Its IUPAC name is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole.

Molecular Properties

• Compound Name: 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole
• PubChem CID: 164986551
• Molecular Formula: C36H36Br2F2N8O6
• Molecular Weight: 874.54 g/mol
• Exact Mass: 872.11
• IUPAC Name: 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole
• SMILES: CCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C=O)c1Br.Fc1ccc(-n2cccn2)c(C2OCCO2)c1
• InChI: InChI=1S/C18H18BrFN4O3.C12H11FN2O2.C6H7BrN2O/c1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18;13-9-2-3-11(15-5-1-4-14-15)10(8-9)12-16-6-7-17-12;1-2-9-6(7)5(4-10)3-8-9/h3-6,9-10,16,18,25H,2,7-8H2,1H3;1-5,8,12H,6-7H2;3-4H,2H2,1H3
• InChIKey: GGBQIGUQPZOAEI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 145.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.54
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole?

The IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole (CID 164986551) is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole.

What is the SMILES notation for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole?

The canonical SMILES for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole is CCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C=O)c1Br.Fc1ccc(-n2cccn2)c(C2OCCO2)c1.

What is the InChIKey of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole?

The InChIKey is GGBQIGUQPZOAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O3.C12H11FN2O2.C6H7BrN2O/c1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18;13-9-2-3-11(15-5-1-4-14-15)10(8-9)12-16-6-7-17-12;1-2-9-6(7)5(4-10)3-8-9/h3-6,9-10,16,18,25H,2,7-8H2,1H3;1-5,8,12H,6-7H2;3-4H,2H2,1H3.

What are the key properties of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole?

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole has a molecular weight of 874.54 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole is sourced from PubChem (CID 164986551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).