(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine

C22H22Br2I2N6O — CID 165046552

About (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine

(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine (PubChem CID 165046552) has the molecular formula C22H22Br2I2N6O and a molecular weight of 800.07 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine.

Molecular Properties

• Compound Name: (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine
• PubChem CID: 165046552
• Molecular Formula: C22H22Br2I2N6O
• Molecular Weight: 800.07 g/mol
• Exact Mass: 797.83
• IUPAC Name: (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine
• SMILES: CCn1ncc(C(O)c2ccncc2I)c1Br.CCn1ncc(Cc2ccncc2I)c1Br
• InChI: InChI=1S/C11H11BrIN3O.C11H11BrIN3/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13;1-2-16-11(12)9(6-15-16)5-8-3-4-14-7-10(8)13/h3-6,10,17H,2H2,1H3;3-4,6-7H,2,5H2,1H3
• InChIKey: OZPJGGWWQKCHMP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine?

The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine (CID 165046552) is (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine.

What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine?

The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine is CCn1ncc(C(O)c2ccncc2I)c1Br.CCn1ncc(Cc2ccncc2I)c1Br.

What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine?

The InChIKey is OZPJGGWWQKCHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3O.C11H11BrIN3/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13;1-2-16-11(12)9(6-15-16)5-8-3-4-14-7-10(8)13/h3-6,10,17H,2H2,1H3;3-4,6-7H,2,5H2,1H3.

What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine?

(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine has a molecular weight of 800.07 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine is sourced from PubChem (CID 165046552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).