4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole

C8H10BrF3N2O — CID 68942182

IUPAC4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole
SMILESCC(Br)c1cnn(C)c1OCC(F)(F)F
InChIInChI=1S/C8H10BrF3N2O/c1-5(9)6-3-13-14(2)7(6)15-4-8(10,11)12/h3,5H,4H2,1-2H3
InChIKeyVWZUSNDDILMQOR-UHFFFAOYSA-N
MW287.08 g/mol
LogP2.82
Rot. Bonds3

About 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole

4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole (PubChem CID 68942182) has the molecular formula C8H10BrF3N2O and a molecular weight of 287.08 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole
PubChem CID68942182
Molecular FormulaC8H10BrF3N2O
Molecular Weight287.08 g/mol
Exact Mass285.99
IUPAC Name4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole
SMILESCC(Br)c1cnn(C)c1OCC(F)(F)F
InChIInChI=1S/C8H10BrF3N2O/c1-5(9)6-3-13-14(2)7(6)15-4-8(10,11)12/h3,5H,4H2,1-2H3
InChIKeyVWZUSNDDILMQOR-UHFFFAOYSA-N
XLogP2.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Difluoromethoxy)-4-ethyl-1-methylpyrazole
CID 53720359
4-(Difluoromethyl)-5-ethoxy-1-methylpyrazole
CID 118271004
3-(Difluoromethoxy)-1,4-diethylpyrazole
CID 122546068
2-[1-(Difluoromethyl)-4-propan-2-ylpyrazol-3-yl]oxyethanol
CID 134450743
1-(Difluoromethyl)-4-methyl-5-prop-2-ynoxypyrazole
CID 141420738
4-Bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole
CID 151256853
4-Ethyl-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole
CID 167258922
1-(2,2-Difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole
CID 168723661
1-(Difluoromethyl)-3-methoxy-4-propan-2-ylpyrazole
CID 168723760
6,6-Difluoro-3-propan-2-yl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
CID 168750902
6-Methyl-3-propan-2-yl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
CID 168750935
6-Fluoro-6-methyl-3-propan-2-yl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
CID 168751026

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole?
The IUPAC name of 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole (CID 68942182) is 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole?
The canonical SMILES for 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole is CC(Br)c1cnn(C)c1OCC(F)(F)F.
What is the InChIKey of 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole?
The InChIKey is VWZUSNDDILMQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2O/c1-5(9)6-3-13-14(2)7(6)15-4-8(10,11)12/h3,5H,4H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole?
4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole has a molecular weight of 287.08 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole is sourced from PubChem (CID 68942182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).