5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper

C20H24BrCuI2N6O2 — CID 164971094

IUPAC5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper
SMILESCCc1cc(Cc2cn(C)nc2Br)on1.CCc1cc(Cc2cn(C)nc2I)on1.[Cu]I
InChIInChI=1S/C10H12BrN3O.C10H12IN3O.Cu.HI/c2*1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11;;/h2*5-6H,3-4H2,1-2H3;;1H/q;;+1;/p-1
InChIKeyDDAZTDSUNRMGSZ-UHFFFAOYSA-M
MW777.71 g/mol
LogP5.37
Rot. Bonds6

About 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper

5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper (PubChem CID 164971094) has the molecular formula C20H24BrCuI2N6O2 and a molecular weight of 777.71 g/mol. Its IUPAC name is 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper.

Molecular Properties

Compound Name5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper
PubChem CID164971094
Molecular FormulaC20H24BrCuI2N6O2
Molecular Weight777.71 g/mol
Exact Mass775.85
IUPAC Name5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper
SMILESCCc1cc(Cc2cn(C)nc2Br)on1.CCc1cc(Cc2cn(C)nc2I)on1.[Cu]I
InChIInChI=1S/C10H12BrN3O.C10H12IN3O.Cu.HI/c2*1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11;;/h2*5-6H,3-4H2,1-2H3;;1H/q;;+1;/p-1
InChIKeyDDAZTDSUNRMGSZ-UHFFFAOYSA-M
XLogP5.37
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.71
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-3-(2,2-difluoroethyl)-1,2-oxazole
CID 164719107
3-(2,2-Difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
CID 164719321
Methane;3-(2-methylpropyl)-5-propan-2-yl-1,2-oxazole;5-(2-methylpropyl)-3-propan-2-yl-1,2-oxazole;1-(2-methylpropyl)-4-propan-2-ylpyrazole;4-(2-methylpropyl)-1-propan-2-ylpyrazole
CID 160246480
3-(2-Methylpropyl)-5-propan-2-yl-1,2-oxazole;5-(2-methylpropyl)-3-propan-2-yl-1,2-oxazole;1-(2-methylpropyl)-4-propan-2-ylpyrazole;4-(2-methylpropyl)-1-propan-2-ylpyrazole
CID 161087512
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole
CID 164718672
3-Ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
CID 164718694
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
CID 164719035
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-3-cyclobutyl-1,2-oxazole
CID 164719469
(3-Bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-(2,2-difluoroethyl)-1,2-oxazole
CID 164963766
3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide
CID 164968095
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
5-[(3-Bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
CID 165003140

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper?
The IUPAC name of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper (CID 164971094) is 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper.
What is the SMILES notation for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper?
The canonical SMILES for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper is CCc1cc(Cc2cn(C)nc2Br)on1.CCc1cc(Cc2cn(C)nc2I)on1.[Cu]I.
What is the InChIKey of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper?
The InChIKey is DDAZTDSUNRMGSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12BrN3O.C10H12IN3O.Cu.HI/c2*1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11;;/h2*5-6H,3-4H2,1-2H3;;1H/q;;+1;/p-1.
What are the key properties of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper?
5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper has a molecular weight of 777.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-oxazole;3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;iodocopper is sourced from PubChem (CID 164971094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).