(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol

C38H39Br2F2I2N9O4 — CID 165063401

About (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol

(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol (PubChem CID 165063401) has the molecular formula C38H39Br2F2I2N9O4 and a molecular weight of 1137.40 g/mol. Its IUPAC name is (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
• PubChem CID: 165063401
• Molecular Formula: C38H39Br2F2I2N9O4
• Molecular Weight: 1137.40 g/mol
• Exact Mass: 1134.95
• IUPAC Name: (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
• SMILES: CCc1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)n(C)n1.CCc1nn(C)c(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c1Br.O=C1CCC(=O)N1Br
• InChI: InChI=1S/C17H17BrFIN4O.C17H18FIN4O.C4H4BrNO2/c1-4-12-15(18)16(23(3)22-12)17(25)14-7-9(2)21-24(14)13-6-5-10(19)8-11(13)20;1-4-12-9-15(22(3)21-12)17(24)16-7-10(2)20-23(16)14-6-5-11(18)8-13(14)19;5-6-3(7)1-2-4(6)8/h5-8,17,25H,4H2,1-3H3;5-9,17,24H,4H2,1-3H3;1-2H2
• InChIKey: ROMQSAHBRXLZLZ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 149.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.40
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?

The IUPAC name of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol (CID 165063401) is (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol.

What is the SMILES notation for (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?

The canonical SMILES for (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol is CCc1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)n(C)n1.CCc1nn(C)c(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c1Br.O=C1CCC(=O)N1Br.

What is the InChIKey of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?

The InChIKey is ROMQSAHBRXLZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFIN4O.C17H18FIN4O.C4H4BrNO2/c1-4-12-15(18)16(23(3)22-12)17(25)14-7-9(2)21-24(14)13-6-5-10(19)8-11(13)20;1-4-12-9-15(22(3)21-12)17(24)16-7-10(2)20-23(16)14-6-5-11(18)8-13(14)19;5-6-3(7)1-2-4(6)8/h5-8,17,25H,4H2,1-3H3;5-9,17,24H,4H2,1-3H3;1-2H2.

What are the key properties of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?

(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol has a molecular weight of 1137.40 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;1-bromopyrrolidine-2,5-dione;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 165063401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).