5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde

C30H25Br2F2I3N8O2 — CID 164961653

IUPAC5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde
SMILESCCn1ncc(C(O)c2cncn2-c2ccc(F)cc2I)c1Br.CCn1ncc(I)c1Br.O=Cc1cncn1-c1ccc(F)cc1I
InChIInChI=1S/C15H13BrFIN4O.C10H6FIN2O.C5H6BrIN2/c1-2-22-15(16)10(6-20-22)14(23)13-7-19-8-21(13)12-4-3-9(17)5-11(12)18;11-7-1-2-10(9(12)3-7)14-6-13-4-8(14)5-15;1-2-9-5(6)4(7)3-8-9/h3-8,14,23H,2H2,1H3;1-6H;3H,2H2,1H3
InChIKeyBXOXLABXVMETFQ-UHFFFAOYSA-N
MW1108.10 g/mol
LogP8.38
Rot. Bonds7

About 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde

5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde (PubChem CID 164961653) has the molecular formula C30H25Br2F2I3N8O2 and a molecular weight of 1108.10 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde
PubChem CID164961653
Molecular FormulaC30H25Br2F2I3N8O2
Molecular Weight1108.10 g/mol
Exact Mass1105.76
IUPAC Name5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde
SMILESCCn1ncc(C(O)c2cncn2-c2ccc(F)cc2I)c1Br.CCn1ncc(I)c1Br.O=Cc1cncn1-c1ccc(F)cc1I
InChIInChI=1S/C15H13BrFIN4O.C10H6FIN2O.C5H6BrIN2/c1-2-22-15(16)10(6-20-22)14(23)13-7-19-8-21(13)12-4-3-9(17)5-11(12)18;11-7-1-2-10(9(12)3-7)14-6-13-4-8(14)5-15;1-2-9-5(6)4(7)3-8-9/h3-8,14,23H,2H2,1H3;1-6H;3H,2H2,1H3
InChIKeyBXOXLABXVMETFQ-UHFFFAOYSA-N
XLogP8.38
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.10
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 164971474
5-Bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol
CID 165044862
(5-Bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
CID 165059839

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde (CID 164961653) is 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde is CCn1ncc(C(O)c2cncn2-c2ccc(F)cc2I)c1Br.CCn1ncc(I)c1Br.O=Cc1cncn1-c1ccc(F)cc1I.
What is the InChIKey of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde?
The InChIKey is BXOXLABXVMETFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFIN4O.C10H6FIN2O.C5H6BrIN2/c1-2-22-15(16)10(6-20-22)14(23)13-7-19-8-21(13)12-4-3-9(17)5-11(12)18;11-7-1-2-10(9(12)3-7)14-6-13-4-8(14)5-15;1-2-9-5(6)4(7)3-8-9/h3-8,14,23H,2H2,1H3;1-6H;3H,2H2,1H3.
What are the key properties of 5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde?
5-bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde has a molecular weight of 1108.10 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-fluoro-2-iodophenyl)imidazol-4-yl]methanol;3-(4-fluoro-2-iodophenyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 164961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).