(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole

C18H20Br2I2N8O — CID 165089502

About (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole

(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole (PubChem CID 165089502) has the molecular formula C18H20Br2I2N8O and a molecular weight of 778.03 g/mol. Its IUPAC name is (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole.

Molecular Properties

• Compound Name: (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole
• PubChem CID: 165089502
• Molecular Formula: C18H20Br2I2N8O
• Molecular Weight: 778.03 g/mol
• Exact Mass: 775.82
• IUPAC Name: (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole
• SMILES: Cn1ncc(C(O)c2cnn(C)c2I)c1Br.Cn1ncc(Cc2cnn(C)c2I)c1Br
• InChI: InChI=1S/C9H10BrIN4O.C9H10BrIN4/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11;1-14-8(10)6(4-12-14)3-7-5-13-15(2)9(7)11/h3-4,7,16H,1-2H3;4-5H,3H2,1-2H3
• InChIKey: WLRPHGCDZFTAOU-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.03
LogP ≤ 5	3.71
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)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole?

The IUPAC name of (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole (CID 165089502) is (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole.

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

The canonical SMILES for (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole is Cn1ncc(C(O)c2cnn(C)c2I)c1Br.Cn1ncc(Cc2cnn(C)c2I)c1Br.

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

The InChIKey is WLRPHGCDZFTAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrIN4O.C9H10BrIN4/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11;1-14-8(10)6(4-12-14)3-7-5-13-15(2)9(7)11/h3-4,7,16H,1-2H3;4-5H,3H2,1-2H3.

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

(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole has a molecular weight of 778.03 g/mol, XLogP of 3.71, 4 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)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole is sourced from PubChem (CID 165089502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).