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

C36H34Br2F4N8O6 — CID 165010182

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

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole (PubChem CID 165010182) has the molecular formula C36H34Br2F4N8O6 and a molecular weight of 910.52 g/mol. Its IUPAC name is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole.

Molecular Properties

• Compound Name: 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole
• PubChem CID: 165010182
• Molecular Formula: C36H34Br2F4N8O6
• Molecular Weight: 910.52 g/mol
• Exact Mass: 908.09
• IUPAC Name: 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole
• SMILES: CCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C=O)c1Br.Fc1ccc(-n2cc(F)cn2)c(C2OCCO2)c1
• InChI: InChI=1S/C18H17BrF2N4O3.C12H10F2N2O2.C6H7BrN2O/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18;13-8-1-2-11(16-7-9(14)6-15-16)10(5-8)12-17-3-4-18-12;1-2-9-6(7)5(4-10)3-8-9/h3-4,7-9,16,18,26H,2,5-6H2,1H3;1-2,5-7,12H,3-4H2;3-4H,2H2,1H3
• InChIKey: JOULSASSCXAOMM-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 145.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.52
LogP ≤ 5	6.93
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)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole?

The IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole (CID 165010182) is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole.

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

The canonical SMILES for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole is CCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C=O)c1Br.Fc1ccc(-n2cc(F)cn2)c(C2OCCO2)c1.

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

The InChIKey is JOULSASSCXAOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O3.C12H10F2N2O2.C6H7BrN2O/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18;13-8-1-2-11(16-7-9(14)6-15-16)10(5-8)12-17-3-4-18-12;1-2-9-6(7)5(4-10)3-8-9/h3-4,7-9,16,18,26H,2,5-6H2,1H3;1-2,5-7,12H,3-4H2;3-4H,2H2,1H3.

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

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole has a molecular weight of 910.52 g/mol, XLogP of 6.93, 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)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole is sourced from PubChem (CID 165010182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).