Basic information
- Standard SMILES
CCCCn1nc(C#N)cc1CCCS(=O)(=O)c1ccccc1- InChIKey
MNSQXCKTGBCVME-UHFFFAOYSA-N- Molecular formula
- C17H21N3O2S
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.13544809
Names & identifiers
- Preferred name
- 5-(3-benzenesulfonylpropyl)-1-butyl-1H-pyrazole-3-carbonitrile
- IUPAC
- 5-[3-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carbonitrile
Names & synonyms
SCHEMBL1232442MNSQXCKTGBCVME-UHFFFAOYSA-N5-(3-benzenesulfonylpropyl)-1-butyl-1H-pyrazole-3-carbonitrile
Database identifiers
- PubChem CID
- 66958321
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 84.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 500
Related reactions
7 records
Compound notes
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