Cas no 252308-56-8 (1H-Pyrazole-1-propanenitrile,2,3-dihydro-5-methyl-3-oxo-)
252308-56-8 structure
Product Name:1H-Pyrazole-1-propanenitrile,2,3-dihydro-5-methyl-3-oxo-
CAS No:252308-56-8
MF:C7H9N3O
MW:151.165860891342
CID:246506
PubChem ID:10888086
Update Time:2025-04-19
1H-Pyrazole-1-propanenitrile,2,3-dihydro-5-methyl-3-oxo- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-1-propanenitrile,2,3-dihydro-5-methyl-3-oxo-
- 1H-Pyrazole-1-propanenitrile, 2,3-dihydro-5-methyl-3-oxo- (9CI)
- 252308-56-8
- 3-(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-1-yl)propanenitrile
-
- Inchi： 1S/C7H9N3O/c1-6-5-7(11)9-10(6)4-2-3-8/h5H,2,4H2,1H3,(H,9,11)
- InChI Key： KBKATMNICLYLJV-UHFFFAOYSA-N
- SMILES： O=C1C=C(C)N(CCC#N)N1
Computed Properties
- Exact Mass: 151.07467
- Monoisotopic Mass: 151.074561919g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 248
- 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: -0.1
- Topological Polar Surface Area: 56.1?2
Experimental Properties
- PSA: 56.13
1H-Pyrazole-1-propanenitrile,2,3-dihydro-5-methyl-3-oxo- Related Literature
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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