1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde

C24H28I3N8O2+ — CID 165022923

About 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde

1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde (PubChem CID 165022923) has the molecular formula C24H28I3N8O2+ and a molecular weight of 841.25 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde
• PubChem CID: 165022923
• Molecular Formula: C24H28I3N8O2+
• Molecular Weight: 841.25 g/mol
• Exact Mass: 840.95
• IUPAC Name: 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde
• SMILES: C=[N+]1C=C(C=O)C(I)=N1.Cn1cc(C(O)c2cnn(CC3CC3)c2)c(I)n1.Ic1cnn(CC2CC2)c1
• InChI: InChI=1S/C12H15IN4O.C7H9IN2.C5H4IN2O/c1-16-7-10(12(13)15-16)11(18)9-4-14-17(6-9)5-8-2-3-8;8-7-3-9-10(5-7)4-6-1-2-6;1-8-2-4(3-9)5(6)7-8/h4,6-8,11,18H,2-3,5H2,1H3;3,5-6H,1-2,4H2;2-3H,1H2/q;;+1
• InChIKey: LLFIGTUNLOWWGI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 106.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	841.25
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde?

The IUPAC name of 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde (CID 165022923) is 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde?

The canonical SMILES for 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde is C=[N+]1C=C(C=O)C(I)=N1.Cn1cc(C(O)c2cnn(CC3CC3)c2)c(I)n1.Ic1cnn(CC2CC2)c1.

What is the InChIKey of 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde?

The InChIKey is LLFIGTUNLOWWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O.C7H9IN2.C5H4IN2O/c1-16-7-10(12(13)15-16)11(18)9-4-14-17(6-9)5-8-2-3-8;8-7-3-9-10(5-7)4-6-1-2-6;1-8-2-4(3-9)5(6)7-8/h4,6-8,11,18H,2-3,5H2,1H3;3,5-6H,1-2,4H2;2-3H,1H2/q;;+1.

What are the key properties of 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde?

1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde has a molecular weight of 841.25 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylidenepyrazol-1-ium-4-carbaldehyde is sourced from PubChem (CID 165022923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).