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

C9H16ClN3O2S — CID 3765982

IUPACN-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C9H16ClN3O2S/c1-4-5-6-11-16(14,15)8-7(2)12-13(3)9(8)10/h11H,4-6H2,1-3H3
InChIKeyGMTUHDYYYQWZEA-UHFFFAOYSA-N
MW265.77 g/mol
LogP1.46
Rot. Bonds5

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

N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 3765982) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID3765982
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC NameN-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCCCNS(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C9H16ClN3O2S/c1-4-5-6-11-16(14,15)8-7(2)12-13(3)9(8)10/h11H,4-6H2,1-3H3
InChIKeyGMTUHDYYYQWZEA-UHFFFAOYSA-N
XLogP1.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (CID 3765982) is N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is CCCCNS(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is GMTUHDYYYQWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c1-4-5-6-11-16(14,15)8-7(2)12-13(3)9(8)10/h11H,4-6H2,1-3H3.
What are the key properties of N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 265.77 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 3765982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).