Basic information
- CAS
1007459-58-6- Standard SMILES
Cc1[nH]n(-c2ccccc2)c(=O)c1C1=NCCCCC1- InChIKey
BNRAGVLQMPAZOB-UHFFFAOYSA-N- Molecular formula
- C16H19N3O
- Average molar mass
- 269.34 g/mol
- Monoisotopic mass
- 269.15281224
Names & identifiers
- Preferred name
- (4Z)-4-(2-azepanylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
- IUPAC
- 5-methyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-3-one
- English name
- 3-Methyl-1-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-ol
- Molecular formula
- C16H19N3O
- Molecular weight
- 269.34
Names & synonyms
HMS1726I12STL327552AKOS001037982AKOS003619597Z56785196(Z)-4-(azepan-2-ylidene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one(4Z)-4-(2-azepanylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one(4Z)-4-(azepan-2-ylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one3-methyl-1-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-ol1H-Pyrazol-5-ol, 3-methyl-1-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-
Database identifiers
- CAS
1007459-58-6- PubChem CID
- 916072
- EC Number
- 121-252-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Boiling point
- 427.301 · 427.301±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.217 · 1.217±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.915 · 5.915±0.58(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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