Cas no 22616-35-9 (3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxobutyl)-2-phenyl-)
22616-35-9 structure
Product Name:3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxobutyl)-2-phenyl-
CAS No:22616-35-9
MF:C14H16N2O2
MW:244.289043426514
CID:1410737
PubChem ID:608599
Update Time:2025-04-20
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxobutyl)-2-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxobutyl)-2-phenyl-
- 4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
- DTXSID70345995
- 4-Butyryl-3-methyl-1-phenyl-2-pyrazolin-5-one
- SCHEMBL6666119
- DGINUZKPVPBSRB-UHFFFAOYSA-N
- 2-Pyrazolin-5-one, 4-butyryl-3-methyl-1-phenyl-
- 4-Butyryl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
- 22616-35-9
- 4-Butyryl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one #
-
- Inchi： 1S/C14H16N2O2/c1-3-7-12(17)13-10(2)15-16(14(13)18)11-8-5-4-6-9-11/h4-6,8-9,13H,3,7H2,1-2H3
- InChI Key： DGINUZKPVPBSRB-UHFFFAOYSA-N
- SMILES： O=C(CCC)C1C(N(C2C=CC=CC=2)N=C1C)=O
Computed Properties
- Exact Mass: 244.12128
- Monoisotopic Mass: 244.121177757g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 370
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 49.7?2
Experimental Properties
- PSA: 49.74
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxobutyl)-2-phenyl- Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
22616-35-9 (3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxobutyl)-2-phenyl-) Related Products
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