(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone

C28H22Br2F2I2N10O2 — CID 165059839

About (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone

(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone (PubChem CID 165059839) has the molecular formula C28H22Br2F2I2N10O2 and a molecular weight of 982.16 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone.

Molecular Properties

• Compound Name: (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
• PubChem CID: 165059839
• Molecular Formula: C28H22Br2F2I2N10O2
• Molecular Weight: 982.16 g/mol
• Exact Mass: 979.84
• IUPAC Name: (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
• SMILES: CCn1ncc(C(=O)c2cnnn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C(O)c2cnnn2-c2ccc(F)cc2I)c1Br
• InChI: InChI=1S/C14H12BrFIN5O.C14H10BrFIN5O/c2*1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7,13,23H,2H2,1H3;3-7H,2H2,1H3
• InChIKey: RADVLTFDWOHOLT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 134.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.16
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?

The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone (CID 165059839) is (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone.

What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?

The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone is CCn1ncc(C(=O)c2cnnn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C(O)c2cnnn2-c2ccc(F)cc2I)c1Br.

What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?

The InChIKey is RADVLTFDWOHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFIN5O.C14H10BrFIN5O/c2*1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7,13,23H,2H2,1H3;3-7H,2H2,1H3.

What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?

(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone has a molecular weight of 982.16 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 165059839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).