3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde

C22H29Br2IN8O2 — CID 164969656

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde (PubChem CID 164969656) has the molecular formula C22H29Br2IN8O2 and a molecular weight of 724.24 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde
• PubChem CID: 164969656
• Molecular Formula: C22H29Br2IN8O2
• Molecular Weight: 724.24 g/mol
• Exact Mass: 721.98
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde
• SMILES: CCn1cc(C(O)c2cn(C)nc2Br)c(C)n1.CCn1cc(C=O)c(C)n1.Cn1cc(I)c(Br)n1
• InChI: InChI=1S/C11H15BrN4O.C7H10N2O.C4H4BrIN2/c1-4-16-6-8(7(2)13-16)10(17)9-5-15(3)14-11(9)12;1-3-9-4-7(5-10)6(2)8-9;1-8-2-3(6)4(5)7-8/h5-6,10,17H,4H2,1-3H3;4-5H,3H2,1-2H3;2H,1H3
• InChIKey: CYGWENUGOSMLNA-UHFFFAOYSA-N
• XLogP: 4.60
• 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	724.24
LogP ≤ 5	4.60
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-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde (CID 164969656) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde.

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

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde is CCn1cc(C(O)c2cn(C)nc2Br)c(C)n1.CCn1cc(C=O)c(C)n1.Cn1cc(I)c(Br)n1.

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

The InChIKey is CYGWENUGOSMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O.C7H10N2O.C4H4BrIN2/c1-4-16-6-8(7(2)13-16)10(17)9-5-15(3)14-11(9)12;1-3-9-4-7(5-10)6(2)8-9;1-8-2-3(6)4(5)7-8/h5-6,10,17H,4H2,1-3H3;4-5H,3H2,1-2H3;2H,1H3.

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde has a molecular weight of 724.24 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 164969656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).