Cas no 69413-04-3 (1H-Pyrazole, 3-methyl-1-(2-methyl-1-oxopropyl)-)
69413-04-3 structure
Product Name:1H-Pyrazole, 3-methyl-1-(2-methyl-1-oxopropyl)-
CAS No:69413-04-3
MF:C8H12N2O
MW:152.193681716919
CID:391818
PubChem ID:71374434
Update Time:2025-04-19
1H-Pyrazole, 3-methyl-1-(2-methyl-1-oxopropyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole, 3-methyl-1-(2-methyl-1-oxopropyl)-
- 2-methyl-1-(3-methylpyrazol-1-yl)propan-1-one
- 69413-04-3
- 2-Methyl-1-(3-methyl-1H-pyrazol-1-yl)propan-1-one
- DTXSID90797215
-
- Inchi： 1S/C8H12N2O/c1-6(2)8(11)10-5-4-7(3)9-10/h4-6H,1-3H3
- InChI Key： ONIZPVVUDQIXBS-UHFFFAOYSA-N
- SMILES： O=C(C(C)C)N1C=CC(C)=N1
Computed Properties
- Exact Mass: 152.09506
- Monoisotopic Mass: 152.094963011g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 156
- 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: 1.6
- Topological Polar Surface Area: 34.9?2
Experimental Properties
- PSA: 34.89
1H-Pyrazole, 3-methyl-1-(2-methyl-1-oxopropyl)- Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
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