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

C30H26Br2F2I2N8O — CID 165008124

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

3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 165008124) has the molecular formula C30H26Br2F2I2N8O and a molecular weight of 966.20 g/mol. Its IUPAC name is 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
• PubChem CID: 165008124
• Molecular Formula: C30H26Br2F2I2N8O
• Molecular Weight: 966.20 g/mol
• Exact Mass: 963.87
• IUPAC Name: 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2cc(Br)nn2-c2ccc(F)cc2I)cn1.CCn1cc(Cc2cc(Br)nn2-c2ccc(F)cc2I)cn1
• InChI: InChI=1S/C15H13BrFIN4O.C15H13BrFIN4/c1-2-21-8-9(7-19-21)15(23)13-6-14(16)20-22(13)12-4-3-10(17)5-11(12)18;1-2-21-9-10(8-19-21)5-12-7-15(16)20-22(12)14-4-3-11(17)6-13(14)18/h3-8,15,23H,2H2,1H3;3-4,6-9H,2,5H2,1H3
• InChIKey: JGXKNSCQZKMAED-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.20
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 165008124) is 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

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

The canonical SMILES for 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(Br)nn2-c2ccc(F)cc2I)cn1.CCn1cc(Cc2cc(Br)nn2-c2ccc(F)cc2I)cn1.

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

The InChIKey is JGXKNSCQZKMAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFIN4O.C15H13BrFIN4/c1-2-21-8-9(7-19-21)15(23)13-6-14(16)20-22(13)12-4-3-10(17)5-11(12)18;1-2-21-9-10(8-19-21)5-12-7-15(16)20-22(12)14-4-3-11(17)6-13(14)18/h3-8,15,23H,2H2,1H3;3-4,6-9H,2,5H2,1H3.

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

3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 966.20 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 165008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).