3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde

C26H33Br2IN8O2 — CID 165097846

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde (PubChem CID 165097846) has the molecular formula C26H33Br2IN8O2 and a molecular weight of 776.32 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde
• PubChem CID: 165097846
• Molecular Formula: C26H33Br2IN8O2
• Molecular Weight: 776.32 g/mol
• Exact Mass: 774.01
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde
• SMILES: Cn1cc(C(O)c2cc(CC3CC3)n(C)n2)c(Br)n1.Cn1cc(I)c(Br)n1.Cn1nc(C=O)cc1CC1CC1
• InChI: InChI=1S/C13H17BrN4O.C9H12N2O.C4H4BrIN2/c1-17-7-10(13(14)16-17)12(19)11-6-9(18(2)15-11)5-8-3-4-8;1-11-9(4-7-2-3-7)5-8(6-12)10-11;1-8-2-3(6)4(5)7-8/h6-8,12,19H,3-5H2,1-2H3;5-7H,2-4H2,1H3;2H,1H3
• InChIKey: XUSWUBZLVGRWKF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.32
LogP ≤ 5	4.92
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)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde (CID 165097846) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde.

What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde?

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde is Cn1cc(C(O)c2cc(CC3CC3)n(C)n2)c(Br)n1.Cn1cc(I)c(Br)n1.Cn1nc(C=O)cc1CC1CC1.

What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde?

The InChIKey is XUSWUBZLVGRWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O.C9H12N2O.C4H4BrIN2/c1-17-7-10(13(14)16-17)12(19)11-6-9(18(2)15-11)5-8-3-4-8;1-11-9(4-7-2-3-7)5-8(6-12)10-11;1-8-2-3(6)4(5)7-8/h6-8,12,19H,3-5H2,1-2H3;5-7H,2-4H2,1H3;2H,1H3.

What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde?

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde has a molecular weight of 776.32 g/mol, XLogP of 4.92, 7 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)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 165097846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).