3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol

C22H26I2N8O3 — CID 165068023

About 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol

3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol (PubChem CID 165068023) has the molecular formula C22H26I2N8O3 and a molecular weight of 704.31 g/mol. Its IUPAC name is 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol
• PubChem CID: 165068023
• Molecular Formula: C22H26I2N8O3
• Molecular Weight: 704.31 g/mol
• Exact Mass: 704.02
• IUPAC Name: 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol
• SMILES: Cn1cc(C(O)c2cnn(C3COC3)c2)c(I)n1.Cn1cc(Cc2cnn(C3COC3)c2)c(I)n1
• InChI: InChI=1S/C11H13IN4O2.C11H13IN4O/c1-15-4-9(11(12)14-15)10(17)7-2-13-16(3-7)8-5-18-6-8;1-15-5-9(11(12)14-15)2-8-3-13-16(4-8)10-6-17-7-10/h2-4,8,10,17H,5-6H2,1H3;3-5,10H,2,6-7H2,1H3
• InChIKey: SHDHRRDFQDZLRU-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 109.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.31
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol?

The IUPAC name of 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol (CID 165068023) is 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol.

What is the SMILES notation for 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol?

The canonical SMILES for 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol is Cn1cc(C(O)c2cnn(C3COC3)c2)c(I)n1.Cn1cc(Cc2cnn(C3COC3)c2)c(I)n1.

What is the InChIKey of 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol?

The InChIKey is SHDHRRDFQDZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2.C11H13IN4O/c1-15-4-9(11(12)14-15)10(17)7-2-13-16(3-7)8-5-18-6-8;1-15-5-9(11(12)14-15)2-8-3-13-16(4-8)10-6-17-7-10/h2-4,8,10,17H,5-6H2,1H3;3-5,10H,2,6-7H2,1H3.

What are the key properties of 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol?

3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol has a molecular weight of 704.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-1-methyl-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrazole;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol is sourced from PubChem (CID 165068023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).