(5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole

C20H23Cl2I3N8O2 — CID 164953843

About (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole

(5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole (PubChem CID 164953843) has the molecular formula C20H23Cl2I3N8O2 and a molecular weight of 859.08 g/mol. Its IUPAC name is (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole.

Molecular Properties

• Compound Name: (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole
• PubChem CID: 164953843
• Molecular Formula: C20H23Cl2I3N8O2
• Molecular Weight: 859.08 g/mol
• Exact Mass: 857.85
• IUPAC Name: (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole
• SMILES: CCn1cc(I)cn1.CCn1nc(I)c(C(O)c2cnn(C)c2)c1Cl.Cn1nc(I)c(C=O)c1Cl
• InChI: InChI=1S/C10H12ClIN4O.C5H4ClIN2O.C5H7IN2/c1-3-16-9(11)7(10(12)14-16)8(17)6-4-13-15(2)5-6;1-9-4(6)3(2-10)5(7)8-9;1-2-8-4-5(6)3-7-8/h4-5,8,17H,3H2,1-2H3;2H,1H3;3-4H,2H2,1H3
• InChIKey: AXAFRJVOWDJWJC-UHFFFAOYSA-N
• XLogP: 4.97
• 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	859.08
LogP ≤ 5	4.97
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 (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole?

The IUPAC name of (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole (CID 164953843) is (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole.

What is the SMILES notation for (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole?

The canonical SMILES for (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole is CCn1cc(I)cn1.CCn1nc(I)c(C(O)c2cnn(C)c2)c1Cl.Cn1nc(I)c(C=O)c1Cl.

What is the InChIKey of (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole?

The InChIKey is AXAFRJVOWDJWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIN4O.C5H4ClIN2O.C5H7IN2/c1-3-16-9(11)7(10(12)14-16)8(17)6-4-13-15(2)5-6;1-9-4(6)3(2-10)5(7)8-9;1-2-8-4-5(6)3-7-8/h4-5,8,17H,3H2,1-2H3;2H,1H3;3-4H,2H2,1H3.

What are the key properties of (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole?

(5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole has a molecular weight of 859.08 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-1-ethyl-3-iodopyrazol-4-yl)-(1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde;1-ethyl-4-iodopyrazole is sourced from PubChem (CID 164953843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).