Basic information
- CAS
21484-54-8- Standard SMILES
O=C(O)Cc1nn(-c2ccc(Cl)cc2)c2c1CCC2- InChIKey
XWEWKRMDHSSBML-UHFFFAOYSA-N- Molecular formula
- C14H13ClN2O2
- Average molar mass
- 276.72 g/mol
- Monoisotopic mass
- 276.0665554
Names & identifiers
- Preferred name
- 3-Cyclopentapyrazoleacetic acid, 1,4,5,6-tetrahydro-1-(p-chlorophenyl)-
- IUPAC
- 2-[1-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetic acid
- English name
- 1,4,5,6-Tetrahydro-1-(p-chlorophenyl)-3-cyclopentapyrazoleacetic acid
- Molecular formula
- C14H13ClN2O2
- Molecular weight
- 276.72
Names & synonyms
Poli 63BRN 05490663-Cyclopentapyrazoleacetic acid, 1,4,5,6-tetrahydro-1-(p-chlorophenyl)-21484-54-8DTXSID801757801,4,5,6-Tetrahydro-1-(p-chlorophenyl)-3-cyclopentapyrazoleacetic acid5-25-04-00219 (Beilstein Handbook Reference)RefChem:278810DTXCID4098271[1-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl]acetic acidPOLI-633-Cyclopentapyrazoleacetic acid, 1-(4-chlorophenyl)-1,4,5,6-tetrahydro-
Database identifiers
- CAS
21484-54-8- PubChem CID
- 210673
- DTXSID
DTXSID80175780- Nikkaji
- J77.994F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- Boiling point
- 454.6 · 454.6±45.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.8 · 3.80±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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