4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole

C11H18BrClN2 — CID 66058486

IUPAC4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(C)(C)CCl)c1Br
InChIInChI=1S/C11H18BrClN2/c1-5-8-10(12)9(15(4)14-8)6-11(2,3)7-13/h5-7H2,1-4H3
InChIKeyLRUUYUUAXFZRSL-UHFFFAOYSA-N
MW293.64 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole

4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole (PubChem CID 66058486) has the molecular formula C11H18BrClN2 and a molecular weight of 293.64 g/mol. Its IUPAC name is 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
PubChem CID66058486
Molecular FormulaC11H18BrClN2
Molecular Weight293.64 g/mol
Exact Mass292.03
IUPAC Name4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(C)(C)CCl)c1Br
InChIInChI=1S/C11H18BrClN2/c1-5-8-10(12)9(15(4)14-8)6-11(2,3)7-13/h5-7H2,1-4H3
InChIKeyLRUUYUUAXFZRSL-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.64
LogP ≤ 53.55
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

4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole
CID 102642045
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
CID 66050243
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 106141108
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-tert-butyl-2-cyclopropyl-2-methylpropan-1-amine
CID 83150655
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole (CID 66058486) is 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(C)(C)CCl)c1Br.
What is the InChIKey of 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole?
The InChIKey is LRUUYUUAXFZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrClN2/c1-5-8-10(12)9(15(4)14-8)6-11(2,3)7-13/h5-7H2,1-4H3.
What are the key properties of 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole?
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole has a molecular weight of 293.64 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66058486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).