4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

C38H41Br2F2IN8O4 — CID 165046107

About 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (PubChem CID 165046107) has the molecular formula C38H41Br2F2IN8O4 and a molecular weight of 998.51 g/mol. Its IUPAC name is 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

Molecular Properties

• Compound Name: 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
• PubChem CID: 165046107
• Molecular Formula: C38H41Br2F2IN8O4
• Molecular Weight: 998.51 g/mol
• Exact Mass: 996.06
• IUPAC Name: 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
• SMILES: CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br.CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2I)c1Br.CO.[C-]#[O+]
• InChI: InChI=1S/C19H20BrFN4O2.C17H17BrFIN4.CH4O.CO/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4;1-4-14-17(18)16(23(3)22-14)9-12-7-10(2)21-24(12)15-6-5-11(19)8-13(15)20;2*1-2/h6-9H,5,10H2,1-4H3;5-8H,4,9H2,1-3H3;2H,1H3
• InChIKey: OXPUNGXIQMNEBZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.51
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The IUPAC name of 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (CID 165046107) is 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

What is the SMILES notation for 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The canonical SMILES for 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br.CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2I)c1Br.CO.[C-]#[O+].

What is the InChIKey of 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The InChIKey is OXPUNGXIQMNEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O2.C17H17BrFIN4.CH4O.CO/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4;1-4-14-17(18)16(23(3)22-14)9-12-7-10(2)21-24(12)15-6-5-11(19)8-13(15)20;2*1-2/h6-9H,5,10H2,1-4H3;5-8H,4,9H2,1-3H3;2H,1H3;.

What are the key properties of 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate has a molecular weight of 998.51 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-ethyl-5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole;carbon monoxide;methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 165046107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).