1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole

C12H21BrN2 — CID 64998721

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole
SMILESCCC(CC)(CBr)Cn1nc(C)cc1C
InChIInChI=1S/C12H21BrN2/c1-5-12(6-2,8-13)9-15-11(4)7-10(3)14-15/h7H,5-6,8-9H2,1-4H3
InChIKeyATIDHGAQIMPRPQ-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.70
Rot. Bonds5

About 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole

1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole (PubChem CID 64998721) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole
PubChem CID64998721
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole
SMILESCCC(CC)(CBr)Cn1nc(C)cc1C
InChIInChI=1S/C12H21BrN2/c1-5-12(6-2,8-13)9-15-11(4)7-10(3)14-15/h7H,5-6,8-9H2,1-4H3
InChIKeyATIDHGAQIMPRPQ-UHFFFAOYSA-N
XLogP3.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole
CID 20774327
1-ethyl-3,5-dimethylpyrazole
CID 565993
1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
CID 2055740
1-[[1-(bromomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole
CID 65008892
5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159
5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
CID 79455390
1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole;ethane
CID 144748277
3,5-dimethyl-1-prop-2-enylpyrazole
CID 25930
2-cyclopropyl-2-(cyclopropylamino)-3-(3,5-dimethylpyrazol-1-yl)propan-1-ol
CID 64809430
2-[bis[(3,5-dimethylpyrazol-1-yl)methyl]amino]ethanol
CID 2755337
1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole
CID 57143513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole (CID 64998721) is 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole is CCC(CC)(CBr)Cn1nc(C)cc1C.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole?
The InChIKey is ATIDHGAQIMPRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-5-12(6-2,8-13)9-15-11(4)7-10(3)14-15/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole?
1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole has a molecular weight of 273.22 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 64998721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).