(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol

C32H24Br2F8I2N8O2 — CID 164985610

About (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol

(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol (PubChem CID 164985610) has the molecular formula C32H24Br2F8I2N8O2 and a molecular weight of 1118.20 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol.

Molecular Properties

• Compound Name: (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
• PubChem CID: 164985610
• Molecular Formula: C32H24Br2F8I2N8O2
• Molecular Weight: 1118.20 g/mol
• Exact Mass: 1115.84
• IUPAC Name: (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
• SMILES: CCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br
• InChI: InChI=1S/2C16H12BrF4IN4O/c2*1-2-25-15(17)9(7-23-25)14(27)12-6-13(16(19,20)21)24-26(12)11-4-3-8(18)5-10(11)22/h2*3-7,14,27H,2H2,1H3
• InChIKey: GCQJYHLTBAGNCJ-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.20
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?

The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol (CID 164985610) is (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol.

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

The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol is CCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br.

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

The InChIKey is GCQJYHLTBAGNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12BrF4IN4O/c2*1-2-25-15(17)9(7-23-25)14(27)12-6-13(16(19,20)21)24-26(12)11-4-3-8(18)5-10(11)22/h2*3-7,14,27H,2H2,1H3.

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

(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol has a molecular weight of 1118.20 g/mol, XLogP of 9.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 164985610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).