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

C22H25I3N8O4 — CID 165080547

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

3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole (PubChem CID 165080547) has the molecular formula C22H25I3N8O4 and a molecular weight of 846.21 g/mol. Its IUPAC name is 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole.

Molecular Properties

• Compound Name: 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole
• PubChem CID: 165080547
• Molecular Formula: C22H25I3N8O4
• Molecular Weight: 846.21 g/mol
• Exact Mass: 845.91
• IUPAC Name: 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole
• SMILES: Cn1cc(C(O)c2cnn(C3COC3)c2)c(I)n1.Cn1cc(C=O)c(I)n1.Ic1cnn(C2COC2)c1
• InChI: InChI=1S/C11H13IN4O2.C6H7IN2O.C5H5IN2O/c1-15-4-9(11(12)14-15)10(17)7-2-13-16(3-7)8-5-18-6-8;7-5-1-8-9(2-5)6-3-10-4-6;1-8-2-4(3-9)5(6)7-8/h2-4,8,10,17H,5-6H2,1H3;1-2,6H,3-4H2;2-3H,1H3
• InChIKey: VAPGZYHRJHCHDC-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 127.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.21
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole (CID 165080547) is 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole.

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

The canonical SMILES for 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole is Cn1cc(C(O)c2cnn(C3COC3)c2)c(I)n1.Cn1cc(C=O)c(I)n1.Ic1cnn(C2COC2)c1.

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

The InChIKey is VAPGZYHRJHCHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2.C6H7IN2O.C5H5IN2O/c1-15-4-9(11(12)14-15)10(17)7-2-13-16(3-7)8-5-18-6-8;7-5-1-8-9(2-5)6-3-10-4-6;1-8-2-4(3-9)5(6)7-8/h2-4,8,10,17H,5-6H2,1H3;1-2,6H,3-4H2;2-3H,1H3.

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

3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole has a molecular weight of 846.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]methanol;4-iodo-1-(oxetan-3-yl)pyrazole is sourced from PubChem (CID 165080547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).