Basic information
- CAS
956353-30-3- Standard SMILES
N#CCCn1cc(C(=O)O)c(-c2ccc(Br)cc2)n1- InChIKey
JVQOABMDVPBXPA-UHFFFAOYSA-N- Molecular formula
- C13H10BrN3O2
- Average molar mass
- 320.14 g/mol
- Monoisotopic mass
- 318.99564
Names & identifiers
- Preferred name
- 3-(4-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
Names & synonyms
DTXSID4011719153-(4-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylic acidAKOS034475926956353-30-3SR-01000063852SR-01000063852-1Z57982993
Database identifiers
- CAS
956353-30-3- PubChem CID
- 2474151
- DTXSID
DTXSID401171915
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 373
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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