2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol

C32H30Br2F2N8O2 — CID 165052263

About 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol

2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol (PubChem CID 165052263) has the molecular formula C32H30Br2F2N8O2 and a molecular weight of 756.45 g/mol. Its IUPAC name is 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol.

Molecular Properties

• Compound Name: 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol
• PubChem CID: 165052263
• Molecular Formula: C32H30Br2F2N8O2
• Molecular Weight: 756.45 g/mol
• Exact Mass: 754.08
• IUPAC Name: 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol
• SMILES: CCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br.CCn1ncc(Cn2ccnc2-c2ccc(F)cc2CO)c1Br
• InChI: InChI=1S/C16H16BrFN4O.C16H14BrFN4O/c2*1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23/h3-8,23H,2,9-10H2,1H3;3-8,10H,2,9H2,1H3
• InChIKey: PVUBWXBPYRNKBI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol?

The IUPAC name of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol (CID 165052263) is 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol.

What is the SMILES notation for 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol?

The canonical SMILES for 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol is CCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br.CCn1ncc(Cn2ccnc2-c2ccc(F)cc2CO)c1Br.

What is the InChIKey of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol?

The InChIKey is PVUBWXBPYRNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O.C16H14BrFN4O/c2*1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23/h3-8,23H,2,9-10H2,1H3;3-8,10H,2,9H2,1H3.

What are the key properties of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol?

2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol has a molecular weight of 756.45 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol is sourced from PubChem (CID 165052263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).