5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole

C12H18BrClN2 — CID 102642292

IUPAC5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESC=CC(C)(CBr)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C12H18BrClN2/c1-5-12(4,8-13)7-10-11(14)9(3)15-16(10)6-2/h5H,1,6-8H2,2-4H3
InChIKeyZQKNMGLTGQXNQN-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.99
Rot. Bonds5

About 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole

5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 102642292) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID102642292
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC Name5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESC=CC(C)(CBr)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C12H18BrClN2/c1-5-12(4,8-13)7-10-11(14)9(3)15-16(10)6-2/h5H,1,6-8H2,2-4H3
InChIKeyZQKNMGLTGQXNQN-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
CID 102642271
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640914
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641943
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
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83150607
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79448143
N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
CID 102641349
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 102642292) is 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole is C=CC(C)(CBr)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is ZQKNMGLTGQXNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2/c1-5-12(4,8-13)7-10-11(14)9(3)15-16(10)6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 305.65 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 102642292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).