Basic information
- CAS
51395-52-9- Standard SMILES
CC1=NNC(=O)C1Br- InChIKey
PFZZZDVWAXUXGE-UHFFFAOYSA-N- Molecular formula
- C4H5BrN2O
- Average molar mass
- 177 g/mol
- Monoisotopic mass
- 175.95853
Overview
See also: 4-bromo-3-methyl-4,5-dihydro-1H-pyrazol-5-one (annotation moved to).
Names & identifiers
- Preferred name
- 4-Bromo-3-methyl-1H-pyrazol-5(4H)-one
- IUPAC
- 4-bromo-3-methyl-1,4-dihydropyrazol-5-one
Names & synonyms
4-Bromo-3-methyl-1H-pyrazol-5(4H)-one51395-52-94-bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one4-bromo-3-methyl-1,4-dihydropyrazol-5-oneMFCD16620159MLS002704194NSC1099024-bromo-3-methyl-4,5-dihydro-1H-pyrazol-5-oneCHEMBL1723373DTXSID90296556PFZZZDVWAXUXGE-UHFFFAOYSA-NBCA39552
Show more names
AKOS022103898NSC-109902DS-14220SMR001570900SY317191DS-014903CS-0060060W18036
Database identifiers
- CAS
51395-52-9- PubChem CID
- 269249
- DTXSID
DTXSID90296556- ChEMBL
CHEMBL1723373- Nikkaji
- J40.199D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 154
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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