5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
Basic information
- CAS
956713-96-5- Standard SMILES
Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)O- InChIKey
BELUEBJZBIVMOB-UHFFFAOYSA-N- Molecular formula
- C12H9Cl3N2O2
- Average molar mass
- 319.6 g/mol
- Monoisotopic mass
- 317.972961
Names & identifiers
- Preferred name
- 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
- IUPAC
- 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
Names & synonyms
956713-96-55-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid5-chloro-1-(2,4-dichlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acidMLS000776660CHEMBL1422497SCHEMBL31673705DTXSID801331147HMS2665A11GNB71396AKOS001057405SMR000371899
Show more names
EN300-08628VU0318522-2G27302Z569687535-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylicacid
Database identifiers
- CAS
956713-96-5- PubChem CID
- 2113246
- DTXSID
DTXSID801331147- ChEMBL
CHEMBL1422497
Properties
Computed structural properties
- XLogP
- 4
- 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
- 345
Experimental & physicochemical properties
Solubility21.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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