Basic information
- CAS
958940-19-7- Standard SMILES
Cc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1- InChIKey
RDUGCHKUXDMIOK-UHFFFAOYSA-N- Molecular formula
- C13H9N5O
- Average molar mass
- 251.24 g/mol
- Monoisotopic mass
- 251.08070993
Names & identifiers
- Preferred name
- 5-Amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile
- IUPAC
- 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile
Names & synonyms
5-amino-1-(4-methylbenzoyl)-1H-pyrazole-3,4-dicarbonitrile5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile958940-19-7MLS000769312CHEMBL1717442DTXSID101327600HMS2792L13STK551694AKOS005479050SMR0004340465-Amino-1-(4-methyl-benzoyl)-1H-pyrazole-3,4-dicarbonitrile5-amino-1-[(4-methylphenyl)carbonyl]-1H-pyrazole-3,4-dicarbonitrile
Database identifiers
- CAS
958940-19-7- PubChem CID
- 930702
- DTXSID
DTXSID101327600- ChEMBL
CHEMBL1717442
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 450
Experimental & physicochemical properties
Solubility22.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…