(1-Benzyl-1H-pyrazole-3,5-diyl)bis((3,4-dimethyl-1H-pyrrol-2-YL)methanone)
Basic information
- CAS
1007511-31-0- Standard SMILES
Cc1c[nH]c(C(=O)c2cc(C(=O)c3[nH]cc(C)c3C)n(Cc3ccccc3)n2)c1C- InChIKey
CVUJQLGBNSSSIT-UHFFFAOYSA-N- Molecular formula
- C24H24N4O2
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.18992602
Names & identifiers
- Preferred name
- (1-Benzyl-1H-pyrazole-3,5-diyl)bis((3,4-dimethyl-1H-pyrrol-2-YL)methanone)
- IUPAC
- [1-benzyl-3-(3,4-dimethyl-1H-pyrrole-2-carbonyl)pyrazol-5-yl]-(3,4-dimethyl-1H-pyrrol-2-yl)methanone
- English name
- (1-Benzyl-1H-pyrazole-3,5-diyl)bis((3,4-dimethyl-1H-pyrrol-2-yl)methanone)
- Molecular formula
- C24H24N4O2
- Molecular weight
- 400.47
Names & synonyms
AKOS024406237(1-BENZYL-1H-PYRAZOLE-3,5-DIYL)BIS((3,4-DIMETHYL-1H-PYRROL-2-YL)METHANONE)Methanone, (3,4-dimethyl-1H-pyrrol-2-yl)[3-[(3,4-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-(phenylmethyl)-1H-pyrazol-5-yl]-
Database identifiers
- CAS
1007511-31-0- PubChem CID
- 4123544
- EC Number
- 123-586-0
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 83.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 635
Physicochemical properties
- Boiling point
- 621.958 · 621.958±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.249 · 1.249±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.997 · 14.997±0.50(predicted)
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Compound notes
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