5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde

C32H29Br3F2N8O2 — CID 165019861

About 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde

5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde (PubChem CID 165019861) has the molecular formula C32H29Br3F2N8O2 and a molecular weight of 835.35 g/mol. Its IUPAC name is 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde.

Molecular Properties

• Compound Name: 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
• PubChem CID: 165019861
• Molecular Formula: C32H29Br3F2N8O2
• Molecular Weight: 835.35 g/mol
• Exact Mass: 831.99
• IUPAC Name: 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
• SMILES: CCn1ncc(CBr)c1Br.CCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br.O=Cc1cc(F)ccc1-c1ncc[nH]1
• InChI: InChI=1S/C16H14BrFN4O.C10H7FN2O.C6H8Br2N2/c1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23;11-8-1-2-9(7(5-8)6-14)10-12-3-4-13-10;1-2-10-6(8)5(3-7)4-9-10/h3-8,10H,2,9H2,1H3;1-6H,(H,12,13);4H,2-3H2,1H3
• InChIKey: KZOQTQPHRPWCQG-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.35
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?

The IUPAC name of 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde (CID 165019861) is 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde.

What is the SMILES notation for 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?

The canonical SMILES for 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde is CCn1ncc(CBr)c1Br.CCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br.O=Cc1cc(F)ccc1-c1ncc[nH]1.

What is the InChIKey of 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?

The InChIKey is KZOQTQPHRPWCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O.C10H7FN2O.C6H8Br2N2/c1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23;11-8-1-2-9(7(5-8)6-14)10-12-3-4-13-10;1-2-10-6(8)5(3-7)4-9-10/h3-8,10H,2,9H2,1H3;1-6H,(H,12,13);4H,2-3H2,1H3.

What are the key properties of 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?

5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde has a molecular weight of 835.35 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde is sourced from PubChem (CID 165019861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).