N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C9H17N3O2S — CID 43091242

IUPACN-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C9H17N3O2S/c1-4-5-6-10-15(13,14)9-7(2)11-12-8(9)3/h10H,4-6H2,1-3H3,(H,11,12)
InChIKeyTVVOWYMWFSSWOU-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.10
Rot. Bonds5

About N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 43091242) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID43091242
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C9H17N3O2S/c1-4-5-6-10-15(13,14)9-7(2)11-12-8(9)3/h10H,4-6H2,1-3H3,(H,11,12)
InChIKeyTVVOWYMWFSSWOU-UHFFFAOYSA-N
XLogP1.10
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 43091242) is N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide is CCCCNS(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is TVVOWYMWFSSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-4-5-6-10-15(13,14)9-7(2)11-12-8(9)3/h10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 231.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 43091242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).