5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide

C9H18N4O2S — CID 82460005

IUPAC5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1c(C)nn(C)c1N
InChIInChI=1S/C9H18N4O2S/c1-4-5-6-11-16(14,15)8-7(2)12-13(3)9(8)10/h11H,4-6,10H2,1-3H3
InChIKeyGWHVHNYVHBHCQH-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.39
Rot. Bonds5

About 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide

5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 82460005) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID82460005
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1c(C)nn(C)c1N
InChIInChI=1S/C9H18N4O2S/c1-4-5-6-11-16(14,15)8-7(2)12-13(3)9(8)10/h11H,4-6,10H2,1-3H3
InChIKeyGWHVHNYVHBHCQH-UHFFFAOYSA-N
XLogP0.39
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide (CID 82460005) is 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide is CCCCNS(=O)(=O)c1c(C)nn(C)c1N.
What is the InChIKey of 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is GWHVHNYVHBHCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-4-5-6-11-16(14,15)8-7(2)12-13(3)9(8)10/h11H,4-6,10H2,1-3H3.
What are the key properties of 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide?
5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 82460005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).