Basic information
- CAS
1349718-33-7- Standard SMILES
CC(C)c1cc(N=C=S)n(-c2ccccc2)n1- InChIKey
IIMAVGPTRCIIEE-UHFFFAOYSA-N- Molecular formula
- C13H13N3S
- Average molar mass
- 243.33 g/mol
- Monoisotopic mass
- 243.0830186
Names & identifiers
- Preferred name
- 3-Isopropyl-5-isothiocyanato-1-phenyl-1H-pyrazole
- IUPAC
- 5-isothiocyanato-1-phenyl-3-propan-2-ylpyrazole
Names & synonyms
3-Isopropyl-5-isothiocyanato-1-phenyl-1H-pyrazole1349718-33-7DTXSID3011968695-Isothiocyanato-1-phenyl-3-(propan-2-yl)-1H-pyrazole1H-Pyrazole, 5-isothiocyanato-3-(1-methylethyl)-1-phenyl-
Database identifiers
- CAS
1349718-33-7- PubChem CID
- 56604759
- DTXSID
DTXSID301196869
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 293
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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