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

C11H18BrClN2 — CID 66048622

IUPAC5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(C)(C)CBr
InChIInChI=1S/C11H18BrClN2/c1-5-15-9(6-11(3,4)7-12)10(13)8(2)14-15/h5-7H2,1-4H3
InChIKeyCPQGJXVYCJOJBN-UHFFFAOYSA-N
MW293.64 g/mol
LogP3.83
Rot. Bonds4

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

5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 66048622) has the molecular formula C11H18BrClN2 and a molecular weight of 293.64 g/mol. Its IUPAC name is 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID66048622
Molecular FormulaC11H18BrClN2
Molecular Weight293.64 g/mol
Exact Mass292.03
IUPAC Name5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(C)(C)CBr
InChIInChI=1S/C11H18BrClN2/c1-5-15-9(6-11(3,4)7-12)10(13)8(2)14-15/h5-7H2,1-4H3
InChIKeyCPQGJXVYCJOJBN-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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

5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 102642292
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66059584
5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66048070
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79448143
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83150607
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-ol
CID 70851786
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640914
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026711

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole (CID 66048622) is 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(C)(C)CBr.
What is the InChIKey of 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is CPQGJXVYCJOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrClN2/c1-5-15-9(6-11(3,4)7-12)10(13)8(2)14-15/h5-7H2,1-4H3.
What are the key properties of 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 293.64 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66048622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).