5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine

C22H22Br4N6O2 — CID 165033585

About 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine (PubChem CID 165033585) has the molecular formula C22H22Br4N6O2 and a molecular weight of 722.07 g/mol. Its IUPAC name is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine.

Molecular Properties

• Compound Name: 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine
• PubChem CID: 165033585
• Molecular Formula: C22H22Br4N6O2
• Molecular Weight: 722.07 g/mol
• Exact Mass: 717.85
• IUPAC Name: 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine
• SMILES: Brc1ccncc1.CCn1ncc(C(O)c2cnccc2Br)c1Br.CCn1ncc(C=O)c1Br
• InChI: InChI=1S/C11H11Br2N3O.C6H7BrN2O.C5H4BrN/c1-2-16-11(13)8(6-15-16)10(17)7-5-14-4-3-9(7)12;1-2-9-6(7)5(4-10)3-8-9;6-5-1-3-7-4-2-5/h3-6,10,17H,2H2,1H3;3-4H,2H2,1H3;1-4H
• InChIKey: NAQBCCIEUGGLJC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.07
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine?

The IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine (CID 165033585) is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine.

What is the SMILES notation for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine?

The canonical SMILES for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine is Brc1ccncc1.CCn1ncc(C(O)c2cnccc2Br)c1Br.CCn1ncc(C=O)c1Br.

What is the InChIKey of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine?

The InChIKey is NAQBCCIEUGGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O.C6H7BrN2O.C5H4BrN/c1-2-16-11(13)8(6-15-16)10(17)7-5-14-4-3-9(7)12;1-2-9-6(7)5(4-10)3-8-9;6-5-1-3-7-4-2-5/h3-6,10,17H,2H2,1H3;3-4H,2H2,1H3;1-4H.

What are the key properties of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine?

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine has a molecular weight of 722.07 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine is sourced from PubChem (CID 165033585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).