3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole

C20H19F6I3N8O2 — CID 165108738

About 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole

3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 165108738) has the molecular formula C20H19F6I3N8O2 and a molecular weight of 898.13 g/mol. Its IUPAC name is 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

• Compound Name: 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole
• PubChem CID: 165108738
• Molecular Formula: C20H19F6I3N8O2
• Molecular Weight: 898.13 g/mol
• Exact Mass: 897.87
• IUPAC Name: 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole
• SMILES: Cn1cc(C(O)c2cnn(CC(F)(F)F)c2)c(I)n1.Cn1cc(C=O)c(I)n1.FC(F)(F)Cn1cc(I)cn1
• InChI: InChI=1S/C10H10F3IN4O.C5H4F3IN2.C5H5IN2O/c1-17-4-7(9(14)16-17)8(19)6-2-15-18(3-6)5-10(11,12)13;6-5(7,8)3-11-2-4(9)1-10-11;1-8-2-4(3-9)5(6)7-8/h2-4,8,19H,5H2,1H3;1-2H,3H2;2-3H,1H3
• InChIKey: ZPAOALWHFWRXCJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	898.13
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole?

The IUPAC name of 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole (CID 165108738) is 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole.

What is the SMILES notation for 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole?

The canonical SMILES for 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole is Cn1cc(C(O)c2cnn(CC(F)(F)F)c2)c(I)n1.Cn1cc(C=O)c(I)n1.FC(F)(F)Cn1cc(I)cn1.

What is the InChIKey of 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole?

The InChIKey is ZPAOALWHFWRXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN4O.C5H4F3IN2.C5H5IN2O/c1-17-4-7(9(14)16-17)8(19)6-2-15-18(3-6)5-10(11,12)13;6-5(7,8)3-11-2-4(9)1-10-11;1-8-2-4(3-9)5(6)7-8/h2-4,8,19H,5H2,1H3;1-2H,3H2;2-3H,1H3.

What are the key properties of 3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole?

3-iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 898.13 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 165108738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).