4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole

C12H18BrClN2 — CID 102642045

IUPAC4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole
SMILESC=CC(C)(CCl)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H18BrClN2/c1-5-9-11(13)10(16(4)15-9)7-12(3,6-2)8-14/h6H,2,5,7-8H2,1,3-4H3
InChIKeyNPTQAEWWOOJSEW-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.72
Rot. Bonds5

About 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole

4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole (PubChem CID 102642045) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole
PubChem CID102642045
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC Name4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole
SMILESC=CC(C)(CCl)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H18BrClN2/c1-5-9-11(13)10(16(4)15-9)7-12(3,6-2)8-14/h6H,2,5,7-8H2,1,3-4H3
InChIKeyNPTQAEWWOOJSEW-UHFFFAOYSA-N
XLogP3.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
N-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641182
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
CID 66050243
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641829
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66038256
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-tert-butyl-2-cyclopropyl-2-methylpropan-1-amine
CID 83150655
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660678
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole (CID 102642045) is 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole is C=CC(C)(CCl)Cc1c(Br)c(CC)nn1C.
What is the InChIKey of 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole?
The InChIKey is NPTQAEWWOOJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2/c1-5-9-11(13)10(16(4)15-9)7-12(3,6-2)8-14/h6H,2,5,7-8H2,1,3-4H3.
What are the key properties of 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole has a molecular weight of 305.65 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 102642045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).