3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide

C11H21N3O3S2 — CID 106002472

IUPAC3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide
SMILESCSCCCCCNS(=O)(=O)c1c(CO)n[nH]c1C
InChIInChI=1S/C11H21N3O3S2/c1-9-11(10(8-15)14-13-9)19(16,17)12-6-4-3-5-7-18-2/h12,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyLLLFFJIJHHNRKJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.02
Rot. Bonds9

About 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide

3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide (PubChem CID 106002472) has the molecular formula C11H21N3O3S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide
PubChem CID106002472
Molecular FormulaC11H21N3O3S2
Molecular Weight307.44 g/mol
Exact Mass307.10
IUPAC Name3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide
SMILESCSCCCCCNS(=O)(=O)c1c(CO)n[nH]c1C
InChIInChI=1S/C11H21N3O3S2/c1-9-11(10(8-15)14-13-9)19(16,17)12-6-4-3-5-7-18-2/h12,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyLLLFFJIJHHNRKJ-UHFFFAOYSA-N
XLogP1.02
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114133349
3-(aminomethyl)-5-methyl-N-(7-methyloctyl)-1H-pyrazole-4-sulfonamide
CID 107818668
1-(2-hydroxyethyl)-3,5-dimethyl-N-(5-methylsulfanylpentyl)pyrazole-4-sulfonamide
CID 106002480
N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106001528
N-hexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43402443
N-(5-methoxypentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914904
3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide
CID 106095133
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106044308
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 107451513
5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106002448
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
5-(hydroxymethyl)-N-(6-methylsulfanylhexyl)pyridine-2-sulfonamide
CID 106000682

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide (CID 106002472) is 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide is CSCCCCCNS(=O)(=O)c1c(CO)n[nH]c1C.
What is the InChIKey of 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is LLLFFJIJHHNRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S2/c1-9-11(10(8-15)14-13-9)19(16,17)12-6-4-3-5-7-18-2/h12,15H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide?
3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 307.44 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106002472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).