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

C24H28Br2I2N8O — CID 165095209

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

(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole (PubChem CID 165095209) has the molecular formula C24H28Br2I2N8O and a molecular weight of 858.16 g/mol. Its IUPAC name is (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole.

Molecular Properties

• Compound Name: (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole
• PubChem CID: 165095209
• Molecular Formula: C24H28Br2I2N8O
• Molecular Weight: 858.16 g/mol
• Exact Mass: 855.88
• IUPAC Name: (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole
• SMILES: Cn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I.Cn1ncc(Cc2cnn(C3CCC3)c2Br)c1I
• InChI: InChI=1S/C12H14BrIN4O.C12H14BrIN4/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7;1-17-12(14)9(7-15-17)5-8-6-16-18(11(8)13)10-3-2-4-10/h5-7,10,19H,2-4H2,1H3;6-7,10H,2-5H2,1H3
• InChIKey: XJPWTMXLASIGSY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.16
LogP ≤ 5	6.09
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-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole?

The IUPAC name of (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole (CID 165095209) is (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole.

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

The canonical SMILES for (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole is Cn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I.Cn1ncc(Cc2cnn(C3CCC3)c2Br)c1I.

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

The InChIKey is XJPWTMXLASIGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN4O.C12H14BrIN4/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7;1-17-12(14)9(7-15-17)5-8-6-16-18(11(8)13)10-3-2-4-10/h5-7,10,19H,2-4H2,1H3;6-7,10H,2-5H2,1H3.

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

(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole has a molecular weight of 858.16 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-5-iodo-1-methylpyrazole is sourced from PubChem (CID 165095209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).