2-((3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)(2-thienyl)methyl)malononitrile
Basic information
- Standard SMILES
CC1=NNC(=O)C1C(c1cccs1)C(C#N)C#N- InChIKey
VXCYKCCMEOGCCC-UHFFFAOYSA-N- Molecular formula
- C12H10N4OS
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.05753213
Names & identifiers
- Preferred name
- 2-((3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)(2-thienyl)methyl)malononitrile
- IUPAC
- 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]propanedinitrile
Names & synonyms
2-((3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)(2-thienyl)methyl)malononitrileVXCYKCCMEOGCCC-UHFFFAOYSA-NDTXSID501369907AKOS024359270ST50988707[(3-methyl-5-oxo(2-pyrazolin-4-yl))-2-thienylmethyl]methane-1,1-dicarbonitrilePropanedinitrile, 2-[(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)-2-thienylmethyl]-
Database identifiers
- PubChem CID
- 4034741
- DTXSID
DTXSID501369907
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 467
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Related reactions
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Compound notes
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