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

C22H21Br2I3N6O2 — CID 165040641

IUPAC5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde
SMILESCCn1ncc(C(O)c2ccncc2I)c1Br.CCn1ncc(I)c1Br.O=Cc1ccncc1I
InChIInChI=1S/C11H11BrIN3O.C6H4INO.C5H6BrIN2/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13;7-6-3-8-2-1-5(6)4-9;1-2-9-5(6)4(7)3-8-9/h3-6,10,17H,2H2,1H3;1-4H;3H,2H2,1H3
InChIKeyOBOUUFRPUXUVMD-UHFFFAOYSA-N
MW941.97 g/mol
LogP6.52
Rot. Bonds5

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

5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde (PubChem CID 165040641) has the molecular formula C22H21Br2I3N6O2 and a molecular weight of 941.97 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde
PubChem CID165040641
Molecular FormulaC22H21Br2I3N6O2
Molecular Weight941.97 g/mol
Exact Mass939.72
IUPAC Name5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde
SMILESCCn1ncc(C(O)c2ccncc2I)c1Br.CCn1ncc(I)c1Br.O=Cc1ccncc1I
InChIInChI=1S/C11H11BrIN3O.C6H4INO.C5H6BrIN2/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13;7-6-3-8-2-1-5(6)4-9;1-2-9-5(6)4(7)3-8-9/h3-6,10,17H,2H2,1H3;1-4H;3H,2H2,1H3
InChIKeyOBOUUFRPUXUVMD-UHFFFAOYSA-N
XLogP6.52
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.97
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine
CID 165046552
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
CID 165099205

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde?
The IUPAC name of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde (CID 165040641) is 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde is CCn1ncc(C(O)c2ccncc2I)c1Br.CCn1ncc(I)c1Br.O=Cc1ccncc1I.
What is the InChIKey of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde?
The InChIKey is OBOUUFRPUXUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3O.C6H4INO.C5H6BrIN2/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13;7-6-3-8-2-1-5(6)4-9;1-2-9-5(6)4(7)3-8-9/h3-6,10,17H,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)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde?
5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde has a molecular weight of 941.97 g/mol, XLogP of 6.52, 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)-(3-iodo-4-pyridinyl)methanol;3-iodopyridine-4-carbaldehyde is sourced from PubChem (CID 165040641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).