2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol

C22H22Br4N6O — CID 164949438

About 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol

2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol (PubChem CID 164949438) has the molecular formula C22H22Br4N6O and a molecular weight of 706.08 g/mol. Its IUPAC name is 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol
• PubChem CID: 164949438
• Molecular Formula: C22H22Br4N6O
• Molecular Weight: 706.08 g/mol
• Exact Mass: 701.86
• IUPAC Name: 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol
• SMILES: CCn1ncc(C(O)c2cccnc2Br)c1Br.CCn1ncc(Cc2cccnc2Br)c1Br
• InChI: InChI=1S/C11H11Br2N3O.C11H11Br2N3/c1-2-16-11(13)8(6-15-16)9(17)7-4-3-5-14-10(7)12;1-2-16-11(13)9(7-15-16)6-8-4-3-5-14-10(8)12/h3-6,9,17H,2H2,1H3;3-5,7H,2,6H2,1H3
• InChIKey: AIAOSJNGXVTSFR-UHFFFAOYSA-N
• XLogP: 6.32
• 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	706.08
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol?

The IUPAC name of 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol (CID 164949438) is 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol.

What is the SMILES notation for 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol?

The canonical SMILES for 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol is CCn1ncc(C(O)c2cccnc2Br)c1Br.CCn1ncc(Cc2cccnc2Br)c1Br.

What is the InChIKey of 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol?

The InChIKey is AIAOSJNGXVTSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O.C11H11Br2N3/c1-2-16-11(13)8(6-15-16)9(17)7-4-3-5-14-10(7)12;1-2-16-11(13)9(7-15-16)6-8-4-3-5-14-10(8)12/h3-6,9,17H,2H2,1H3;3-5,7H,2,6H2,1H3.

What are the key properties of 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol?

2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol has a molecular weight of 706.08 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol is sourced from PubChem (CID 164949438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).