3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate

C22H23Br2IN6O8 — CID 165098969

IUPAC3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1.CCOC(=O)c1cc(C=O)on1.Cn1cc(I)c(Br)n1
InChIInChI=1S/C11H12BrN3O4.C7H7NO4.C4H4BrIN2/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12;1-2-11-7(10)6-3-5(4-9)12-8-6;1-8-2-3(6)4(5)7-8/h4-5,9,16H,3H2,1-2H3;3-4H,2H2,1H3;2H,1H3
InChIKeyXZQPLFJKSAGPCN-UHFFFAOYSA-N
MW786.17 g/mol
LogP3.88
Rot. Bonds7

About 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate

3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate (PubChem CID 165098969) has the molecular formula C22H23Br2IN6O8 and a molecular weight of 786.17 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate
PubChem CID165098969
Molecular FormulaC22H23Br2IN6O8
Molecular Weight786.17 g/mol
Exact Mass783.90
IUPAC Name3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1.CCOC(=O)c1cc(C=O)on1.Cn1cc(I)c(Br)n1
InChIInChI=1S/C11H12BrN3O4.C7H7NO4.C4H4BrIN2/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12;1-2-11-7(10)6-3-5(4-9)12-8-6;1-8-2-3(6)4(5)7-8/h4-5,9,16H,3H2,1-2H3;3-4H,2H2,1H3;2H,1H3
InChIKeyXZQPLFJKSAGPCN-UHFFFAOYSA-N
XLogP3.88
TPSA177.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.17
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate
CID 164719572
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde
CID 164972563
(3-Bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanol;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 165018682
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde
CID 165085935
Azane;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
CID 165106691
Ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
CID 165108835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate?
The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate (CID 165098969) is 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1.CCOC(=O)c1cc(C=O)on1.Cn1cc(I)c(Br)n1.
What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate?
The InChIKey is XZQPLFJKSAGPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4.C7H7NO4.C4H4BrIN2/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12;1-2-11-7(10)6-3-5(4-9)12-8-6;1-8-2-3(6)4(5)7-8/h4-5,9,16H,3H2,1-2H3;3-4H,2H2,1H3;2H,1H3.
What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate?
3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate has a molecular weight of 786.17 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-1-methylpyrazole;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-formyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 165098969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).