Basic information
- CAS
4551-69-3- Standard SMILES
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1- InChIKey
JDOLPAMOKSAEMD-UHFFFAOYSA-N- Molecular formula
- C17H14N2O2
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.10552769
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone
- IUPAC
- 4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
- English name
- 4-Benzoyl-3-methyl-1-phenyl-5-pyrazolinone
- Molecular formula
- C17H14N2O2
- Molecular weight
- 278.31
Names & synonyms
4551-69-34-Benzoyl-3-methyl-1-phenylpyrazol-5-oneDTXSID501037370RefChem:518420DTXCID801456850224-918-81-Phenyl-3-methyl-4-benzoyl-5-pyrazolone4-Benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one4-Benzoyl-3-Methyl-1-Phenyl-5-Pyrazolinone4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
Show more names
4-BENZOYL-3-METHYL-1-PHENYL-5-PYRAZOLONEPMBPHPMBPHPMBP/PMBP4-BENZOYL-3-METHYL-11-PHENYL-3-METHYL-4-BEN1-PHENYL-3-METHYL-4-BENZOYLPYRAZOLONE1-Phenyl-3-methyl-4-benzoylpyrazolone-54-BENZOYL-3-METHYL-1-PHENYL-2-PYRAZOLONE
No. 118MFCD000031363H-Pyrazol-3-one, 4-benzoyl-2,4-dihydro-5-methyl-2-phenyl-AKOS0032378365-methyl-2-phenyl-4-(phenylcarbonyl)-2,4-dihydro-3H-pyrazol-3-one4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one #4-Benzoyl-3-4-benzoyl-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 446
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyrazoles
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 90 · 90-92 °C(lit.)
- Boiling point
- 421.12 °C · 421.12°C (rough estimate)
- Density
- 1.21 · 1.21
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3.91 · 3.91±0.70(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 888605 · 888605
- InChI
- InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
- InChIKey
- JDOLPAMOKSAEMD-UHFFFAOYSA-N
Safety & regulation
Hazard information
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Safety data
- wgk
- 3
- hs_code
- 29331990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P330-P501
Chemistry & industry
Applications
Uses4-Benzoyl-3-methyl-1-phenyl-5-pyrazolone, is a heterocyclic compound with a five-membered ring structure, which can be used as a starting material for organic synthesis, a reagent for organic transformation, and a biological probe for studying biological processes. 4-Benzoyl-3-methyl-1-phenyl-5-pyrazolone is a biomaterial or organic compound that can be used as a research-related biomaterial or organic compound in life sciences[1].
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
2 records
Compound notes
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