(5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole

C20H24Br2I2N8O — CID 165023217

About (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole

(5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole (PubChem CID 165023217) has the molecular formula C20H24Br2I2N8O and a molecular weight of 806.08 g/mol. Its IUPAC name is (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole.

Molecular Properties

• Compound Name: (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole
• PubChem CID: 165023217
• Molecular Formula: C20H24Br2I2N8O
• Molecular Weight: 806.08 g/mol
• Exact Mass: 803.85
• IUPAC Name: (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole
• SMILES: CCn1ncc(C(O)c2cnn(C)c2Br)c1I.CCn1ncc(Cc2cnn(C)c2Br)c1I
• InChI: InChI=1S/C10H12BrIN4O.C10H12BrIN4/c1-3-16-10(12)7(5-14-16)8(17)6-4-13-15(2)9(6)11;1-3-16-10(12)8(6-14-16)4-7-5-13-15(2)9(7)11/h4-5,8,17H,3H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: LMGDPQJKRGKGKY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.08
LogP ≤ 5	4.68
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 (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole?

The IUPAC name of (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole (CID 165023217) is (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole.

What is the SMILES notation for (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole?

The canonical SMILES for (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole is CCn1ncc(C(O)c2cnn(C)c2Br)c1I.CCn1ncc(Cc2cnn(C)c2Br)c1I.

What is the InChIKey of (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole?

The InChIKey is LMGDPQJKRGKGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrIN4O.C10H12BrIN4/c1-3-16-10(12)7(5-14-16)8(17)6-4-13-15(2)9(6)11;1-3-16-10(12)8(6-14-16)4-7-5-13-15(2)9(7)11/h4-5,8,17H,3H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole?

(5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole has a molecular weight of 806.08 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethyl-5-iodopyrazole is sourced from PubChem (CID 165023217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).