N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-(2-nitrophenyl)urea
Basic information
- CAS
956193-94-5- Standard SMILES
Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])n(C)n1- InChIKey
HPGYAYPGDXPUTQ-UHFFFAOYSA-N- Molecular formula
- C12H13N5O3
- Average molar mass
- 275.26 g/mol
- Monoisotopic mass
- 275.10183929
Names & identifiers
- Preferred name
- N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-(2-nitrophenyl)urea
- IUPAC
- 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea
Names & synonyms
956193-94-5N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-(2-nitrophenyl)urea3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-(2-nitrophenyl)urea1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)ureaMFCD05669730MLS001195499CHEMBL1311434DTXSID401321994HMS2869A04AKOS005107802MS-1850SMR000550719
Show more names
SR-01000308455SR-01000308455-11-(1,3-Dimethyl-1H-pyrazol-5-yl)-3-(2-nitrophenyl)urea
Database identifiers
- CAS
956193-94-5- PubChem CID
- 4521028
- DTXSID
DTXSID401321994- ChEMBL
CHEMBL1311434
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 373
Experimental & physicochemical properties
Solubility39.5 [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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