Cas no 575489-80-4 (1H-Pyrazole, 1-[(3S)-4,4-dicyano-3-methyl-1-oxobutyl]-3,5-dimethyl-)
![1H-Pyrazole, 1-[(3S)-4,4-dicyano-3-methyl-1-oxobutyl]-3,5-dimethyl- structure](https://ossimg.kuujia.com/scimg/575500/575489-80-4x500.png)
575489-80-4 structure
Product Name:1H-Pyrazole, 1-[(3S)-4,4-dicyano-3-methyl-1-oxobutyl]-3,5-dimethyl-
CAS No:575489-80-4
MF:C12H14N4O
MW:230.265761852264
CID:335574
PubChem ID:71441009
Update Time:2025-04-19
1H-Pyrazole, 1-[(3S)-4,4-dicyano-3-methyl-1-oxobutyl]-3,5-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole, 1-[(3S)-4,4-dicyano-3-methyl-1-oxobutyl]-3,5-dimethyl-
- 2-[(2S)-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutan-2-yl]propanedinitrile
- DTXSID50849961
- [(2S)-4-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-oxobutan-2-yl]propanedinitrile
- 575489-80-4
-
- Inchi： 1S/C12H14N4O/c1-8(11(6-13)7-14)4-12(17)16-10(3)5-9(2)15-16/h5,8,11H,4H2,1-3H3/t8-/m0/s1
- InChI Key： ZXMCNJQQOGBGIX-QMMMGPOBSA-N
- SMILES： O=C(C[C@H](C)C(C#N)C#N)N1C(C)=CC(C)=N1
Computed Properties
- Exact Mass: 230.11676108g/mol
- Monoisotopic Mass: 230.11676108g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 372
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 82.5?2
1H-Pyrazole, 1-[(3S)-4,4-dicyano-3-methyl-1-oxobutyl]-3,5-dimethyl- Related Literature
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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3. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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