1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole

C11H19BrN2O2S — CID 165480416

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole
SMILESCC(C)(C)C(CBr)Cn1cc(S(C)(=O)=O)cn1
InChIInChI=1S/C11H19BrN2O2S/c1-11(2,3)9(5-12)7-14-8-10(6-13-14)17(4,15)16/h6,8-9H,5,7H2,1-4H3
InChIKeyJJQFFHIRNRHYAD-UHFFFAOYSA-N
MW323.26 g/mol
LogP2.34
Rot. Bonds4

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole

1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole (PubChem CID 165480416) has the molecular formula C11H19BrN2O2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole
PubChem CID165480416
Molecular FormulaC11H19BrN2O2S
Molecular Weight323.26 g/mol
Exact Mass322.04
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole
SMILESCC(C)(C)C(CBr)Cn1cc(S(C)(=O)=O)cn1
InChIInChI=1S/C11H19BrN2O2S/c1-11(2,3)9(5-12)7-14-8-10(6-13-14)17(4,15)16/h6,8-9H,5,7H2,1-4H3
InChIKeyJJQFFHIRNRHYAD-UHFFFAOYSA-N
XLogP2.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-[(4-methylsulfonylpyrazol-1-yl)methyl]butan-1-amine
CID 165478114
3,3-dimethyl-1-(4-methylsulfonylpyrazol-1-yl)butan-2-amine
CID 165471755
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165472464
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-amine
CID 165473094
2-amino-3-(4-methylsulfonylpyrazol-1-yl)propanoic acid
CID 165480243
1-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)ethanamine
CID 165471759
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
5-(4-methylsulfonylpyrazol-1-yl)pentan-2-ol
CID 165472463
2-cyclobutyl-3-(4-methylsulfonylpyrazol-1-yl)propanoic acid
CID 165478113
1-(2-methoxyethylamino)-3-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165473027
2-methyl-2-(4-methylsulfonylpyrazol-1-yl)propan-1-amine
CID 165472927
1-(2-hydroxypropyl)pyrazole-4-sulfonamide
CID 130536517

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole (CID 165480416) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole is CC(C)(C)C(CBr)Cn1cc(S(C)(=O)=O)cn1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole?
The InChIKey is JJQFFHIRNRHYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O2S/c1-11(2,3)9(5-12)7-14-8-10(6-13-14)17(4,15)16/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole has a molecular weight of 323.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylsulfonylpyrazole is sourced from PubChem (CID 165480416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).