N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

C9H16BrN3O2S — CID 80668082

IUPACN-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(C)CC(C)Br
InChIInChI=1S/C9H16BrN3O2S/c1-6(10)5-13(4)16(14,15)9-7(2)11-12-8(9)3/h6H,5H2,1-4H3,(H,11,12)
InChIKeyRQXFSEGYKIUKEO-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.43
Rot. Bonds4

About N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 80668082) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
PubChem CID80668082
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC NameN-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(C)CC(C)Br
InChIInChI=1S/C9H16BrN3O2S/c1-6(10)5-13(4)16(14,15)9-7(2)11-12-8(9)3/h6H,5H2,1-4H3,(H,11,12)
InChIKeyRQXFSEGYKIUKEO-UHFFFAOYSA-N
XLogP1.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 54944904
N-(3-hydroxybutyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 115901960
3,5-dimethyl-N,N-bis(3-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 60700329
N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
CID 60960075
N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 107206330
3,5-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60960289
N-(2-aminoethyl)-3,5-dimethyl-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 28708027
N-(1-amino-2-methylpropan-2-yl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 62007842
N-[(4-ethylphenyl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 43402453
N-[(4-hydroxyphenyl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 60959373
N-[1-(dimethylamino)-4-methylpentan-2-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 61273722
N-(3-amino-2-methylpropyl)-N-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 54987359

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide (CID 80668082) is N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)N(C)CC(C)Br.
What is the InChIKey of N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is RQXFSEGYKIUKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-6(10)5-13(4)16(14,15)9-7(2)11-12-8(9)3/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 310.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 80668082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).