5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde

C22H21Br4IN6O2 — CID 165099205

IUPAC5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
SMILESCCn1ncc(C(O)c2cccnc2Br)c1Br.CCn1ncc(I)c1Br.O=Cc1cccnc1Br
InChIInChI=1S/C11H11Br2N3O.C6H4BrNO.C5H6BrIN2/c1-2-16-11(13)8(6-15-16)9(17)7-4-3-5-14-10(7)12;7-6-5(4-9)2-1-3-8-6;1-2-9-5(6)4(7)3-8-9/h3-6,9,17H,2H2,1H3;1-4H;3H,2H2,1H3
InChIKeyYAQGGDJOAZAHEP-UHFFFAOYSA-N
MW847.97 g/mol
LogP6.83
Rot. Bonds5

About 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde

5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde (PubChem CID 165099205) has the molecular formula C22H21Br4IN6O2 and a molecular weight of 847.97 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
PubChem CID165099205
Molecular FormulaC22H21Br4IN6O2
Molecular Weight847.97 g/mol
Exact Mass843.75
IUPAC Name5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
SMILESCCn1ncc(C(O)c2cccnc2Br)c1Br.CCn1ncc(I)c1Br.O=Cc1cccnc1Br
InChIInChI=1S/C11H11Br2N3O.C6H4BrNO.C5H6BrIN2/c1-2-16-11(13)8(6-15-16)9(17)7-4-3-5-14-10(7)12;7-6-5(4-9)2-1-3-8-6;1-2-9-5(6)4(7)3-8-9/h3-6,9,17H,2H2,1H3;1-4H;3H,2H2,1H3
InChIKeyYAQGGDJOAZAHEP-UHFFFAOYSA-N
XLogP6.83
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.97
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde with MolForge

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Related Compounds

(5-Bromo-3-pyridinyl)methanol;5-pyrazol-1-ylpyridine-3-carbaldehyde;(5-pyrazol-1-yl-3-pyridinyl)methanol
CID 157360691
2-Bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol
CID 164949438
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine
CID 165033585
4-Bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol
CID 165037253
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde
CID 165040641
(5-Bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine
CID 165046552
3-Bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 165048136
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590
(2-Bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane
CID 171529409

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde?
The IUPAC name of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde (CID 165099205) is 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde is CCn1ncc(C(O)c2cccnc2Br)c1Br.CCn1ncc(I)c1Br.O=Cc1cccnc1Br.
What is the InChIKey of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde?
The InChIKey is YAQGGDJOAZAHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O.C6H4BrNO.C5H6BrIN2/c1-2-16-11(13)8(6-15-16)9(17)7-4-3-5-14-10(7)12;7-6-5(4-9)2-1-3-8-6;1-2-9-5(6)4(7)3-8-9/h3-6,9,17H,2H2,1H3;1-4H;3H,2H2,1H3.
What are the key properties of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde?
5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde has a molecular weight of 847.97 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde is sourced from PubChem (CID 165099205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).