N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C9H16BrN3O2S — CID 114298583

IUPACN-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC(C)(C)CBr
InChIInChI=1S/C9H16BrN3O2S/c1-6-8(7(2)12-11-6)16(14,15)13-9(3,4)5-10/h13H,5H2,1-4H3,(H,11,12)
InChIKeyARXKNYSZBSEBMS-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.48
Rot. Bonds4

About N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 114298583) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID114298583
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC(C)(C)CBr
InChIInChI=1S/C9H16BrN3O2S/c1-6-8(7(2)12-11-6)16(14,15)13-9(3,4)5-10/h13H,5H2,1-4H3,(H,11,12)
InChIKeyARXKNYSZBSEBMS-UHFFFAOYSA-N
XLogP1.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033115
3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427468
N-(1-amino-2,4-dimethylpentan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 119998499
N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43420752
N-[2-(bromomethyl)cyclopentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106367456
N-tert-butyl-N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]acetamide
CID 113056669
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033381
N-(5-amino-2,2-dimethylpentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106141679
N-(2-amino-4,4-dimethylpentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107159005
3,5-dimethyl-N-(2-methylcyclopropyl)-1H-pyrazole-4-sulfonamide
CID 62409421
N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 866897
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 114298583) is N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NC(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is ARXKNYSZBSEBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-6-8(7(2)12-11-6)16(14,15)13-9(3,4)5-10/h13H,5H2,1-4H3,(H,11,12).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 310.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 114298583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).