Cas no 412026-18-7 (4H-Pyrazol-4-one,3,5-dimethyl-,oxime(9CI))
412026-18-7 structure
Product Name:4H-Pyrazol-4-one,3,5-dimethyl-,oxime(9CI)
CAS No:412026-18-7
MF:C5H7N3O
MW:125.128580331802
CID:1021113
PubChem ID:385987
Update Time:2025-04-20
4H-Pyrazol-4-one,3,5-dimethyl-,oxime(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 4H-Pyrazol-4-one,3,5-dimethyl-,oxime(9CI)
- SCHEMBL6967196
- AKOS005424475
- 3,5-Dimethyl-4H-pyrazol-4-one oxime
- NSC-677506
- 412026-18-7
- 3,5-Dimethyl-4-nitroso-1H-pyrazole
- 3,5-Dimethyl-4-nitrosopyrazole
- NSC677506
- STK260840
- InChI=1/C5H7N3O/c1-3-5(8-9)4(2)7-6-3/h1-2H3,(H,6,7
-
- Inchi： 1S/C5H7N3O/c1-3-5(8-9)4(2)7-6-3/h1-2H3,(H,6,7)
- InChI Key： YATNSGHJIRFYKI-UHFFFAOYSA-N
- SMILES： O=NC1C(C)=NNC=1C
Computed Properties
- Exact Mass: 125.05900
- Monoisotopic Mass: 125.059
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 0
- Complexity: 117
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.4
- Topological Polar Surface Area: 58.1?2
Experimental Properties
- Density: 1.33
- Boiling Point: 336.5°C at 760 mmHg
- Flash Point: 157.3°C
- Refractive Index: 1.612
- PSA: 57.31000
- LogP: -0.46180
4H-Pyrazol-4-one,3,5-dimethyl-,oxime(9CI) Related Literature
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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