5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole

C12H20BrClN2 — CID 83141707

IUPAC5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(CBr)C(C)(C)C)c1Cl
InChIInChI=1S/C12H20BrClN2/c1-8-11(14)10(16(5)15-8)6-9(7-13)12(2,3)4/h9H,6-7H2,1-5H3
InChIKeyVRNBGILZOWCSTA-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.98
Rot. Bonds3

About 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole

5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 83141707) has the molecular formula C12H20BrClN2 and a molecular weight of 307.66 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID83141707
Molecular FormulaC12H20BrClN2
Molecular Weight307.66 g/mol
Exact Mass306.05
IUPAC Name5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(CBr)C(C)(C)C)c1Cl
InChIInChI=1S/C12H20BrClN2/c1-8-11(14)10(16(5)15-8)6-9(7-13)12(2,3)4/h9H,6-7H2,1-5H3
InChIKeyVRNBGILZOWCSTA-UHFFFAOYSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.98
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

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139494
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79196955
5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 79418198
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105106613
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043750
[1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]hydrazine
CID 103312839
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312548
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015475
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]butan-1-ol
CID 66057532

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole (CID 83141707) is 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(CC(CBr)C(C)(C)C)c1Cl.
What is the InChIKey of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is VRNBGILZOWCSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrClN2/c1-8-11(14)10(16(5)15-8)6-9(7-13)12(2,3)4/h9H,6-7H2,1-5H3.
What are the key properties of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole?
5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 307.66 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 83141707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).