Basic information
- CAS
17605-86-6- Standard SMILES
Cc1cc(C)n(C(=O)c2cccnc2)n1- InChIKey
NWMWQSWQZUSDIO-UHFFFAOYSA-N- Molecular formula
- C11H11N3O
- Average molar mass
- 201.22 g/mol
- Monoisotopic mass
- 201.09021198
Names & identifiers
- Preferred name
- Pyrazole, 3,5-dimethyl-1-nicotinoyl-
- IUPAC
- (3,5-dimethylpyrazol-1-yl)-pyridin-3-ylmethanone
- English name
- 3,5-Dimethyl-1-nicotinoyl-1H-pyrazole
- Molecular formula
- C11H11N3O
- Molecular weight
- 201.22
Names & synonyms
17605-86-6Pyrazole, 3,5-dimethyl-1-nicotinoyl-BRN 07461103,5-Dimethyl-1-nicotinoylpyrazole5-23-05-00144 (Beilstein Handbook Reference)DTXSID80170073RefChem:376069DTXCID2092564(3,5-dimethylpyrazol-1-yl)-pyridin-3-ylmethanone3,5-Dimethyl-1-nicotinoyl-1H-pyrazoleCHEMBL43449AKOS002228832
Show more names
3-[(3,5-dimethyl-1H-pyrazol-1yl)carbonyl]pyridineMethanone, (3,5-dimethyl-1H-pyrazol-1-yl)-3-pyridinyl-
3,5-dimethylpyrazolyl 3-pyridyl ketoneST0805663-[(3,5-dimethyl-1h-pyrazol-1-yl)carbonyl]pyridine(3,5-dimethyl-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
Database identifiers
- CAS
17605-86-6- PubChem CID
- 205203
- DTXSID
DTXSID80170073- ChEMBL
CHEMBL43449- Nikkaji
- J51.220F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 47.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 218 · 218-220 °C
- Boiling point
- 375.6 · 375.6±34.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 2.31 · 2.31±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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