1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde

C22H29I3N8O2 — CID 165023868

About 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde

1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 165023868) has the molecular formula C22H29I3N8O2 and a molecular weight of 818.24 g/mol. Its IUPAC name is 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde
• PubChem CID: 165023868
• Molecular Formula: C22H29I3N8O2
• Molecular Weight: 818.24 g/mol
• Exact Mass: 817.95
• IUPAC Name: 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde
• SMILES: CCn1cc(C(O)c2c(I)nn(C)c2C)cn1.CCn1cc(I)cn1.Cc1c(C=O)c(I)nn1C
• InChI: InChI=1S/C11H15IN4O.C6H7IN2O.C5H7IN2/c1-4-16-6-8(5-13-16)10(17)9-7(2)15(3)14-11(9)12;1-4-5(3-10)6(7)8-9(4)2;1-2-8-4-5(6)3-7-8/h5-6,10,17H,4H2,1-3H3;3H,1-2H3;3-4H,2H2,1H3
• InChIKey: LOQBZPKVVXGNDO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.24
LogP ≤ 5	4.28
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 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde?

The IUPAC name of 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde (CID 165023868) is 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde.

What is the SMILES notation for 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde?

The canonical SMILES for 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde is CCn1cc(C(O)c2c(I)nn(C)c2C)cn1.CCn1cc(I)cn1.Cc1c(C=O)c(I)nn1C.

What is the InChIKey of 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde?

The InChIKey is LOQBZPKVVXGNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O.C6H7IN2O.C5H7IN2/c1-4-16-6-8(5-13-16)10(17)9-7(2)15(3)14-11(9)12;1-4-5(3-10)6(7)8-9(4)2;1-2-8-4-5(6)3-7-8/h5-6,10,17H,4H2,1-3H3;3H,1-2H3;3-4H,2H2,1H3.

What are the key properties of 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde?

1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 818.24 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165023868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).