4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole

C11H19BrN2O2 — CID 51342215

IUPAC4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
SMILESCCOC(Cn1nc(C)c(Br)c1C)OCC
InChIInChI=1S/C11H19BrN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3
InChIKeyIKYOWYAQODKQAL-UHFFFAOYSA-N
MW291.19 g/mol
LogP2.66
Rot. Bonds6

About 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole

4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole (PubChem CID 51342215) has the molecular formula C11H19BrN2O2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
PubChem CID51342215
Molecular FormulaC11H19BrN2O2
Molecular Weight291.19 g/mol
Exact Mass290.06
IUPAC Name4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
SMILESCCOC(Cn1nc(C)c(Br)c1C)OCC
InChIInChI=1S/C11H19BrN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3
InChIKeyIKYOWYAQODKQAL-UHFFFAOYSA-N
XLogP2.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole (CID 51342215) is 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole is CCOC(Cn1nc(C)c(Br)c1C)OCC.
What is the InChIKey of 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
The InChIKey is IKYOWYAQODKQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole has a molecular weight of 291.19 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 51342215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).