CAS 36140-83-7

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Also known as: 36140-83-7, 1-cyanoacetyl-3,5-dimethylpyrazole, 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile, 1-cyanoacetyl-3,5-dimethyl-1h-pyrazole, Mfcd00051954, Nsc95424

Molecular Formula

C₈H₉N₃O

Molecular Weight

163.18 g/mol

InChI Key

DDWZYWSLHBDVGR-UHFFFAOYSA-N

1 2D Structure

CAS 36140-83-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3

2.1.3 InChI Key

DDWZYWSLHBDVGR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=NN1C(=O)CC#N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 36140-83-7

2. 1-cyanoacetyl-3,5-dimethylpyrazole

3. 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile

4. 1-cyanoacetyl-3,5-dimethyl-1h-pyrazole

5. Mfcd00051954

6. Nsc95424

7. Cambridge Id 5140887

8. 3-(3,5-dimethyl-1-pyrazolyl)-3-oxopropanenitrile

9. Schembl1950063

10. Dtxsid90294239

11. Hms1578n01

12. 1,cyanoacetyl-3,5-dimethylpyrazole

13. Albb-027946

14. Zinc2510150

15. Nsc-95424

16. Akos000271097

17. Sy167690

18. 1-(cyanoacetyl)-3,5-dimethyl-1h-pyrazole

19. Cs-0111031

20. Ft-0607662

21. 1-cyanoacetyl-3,5-dimethyl-1h-pyrazole,97%

22. En300-26906

23. 3-(3,5-dimethylpyrazol-1-yl)-3-oxo-propanenitrile

24. 1h-pyrazole-1-propanenitrile, 3,5-dimethyl-beta-oxo-

25. 3-(3,5-dimethyl-1h-pyrazol-1-yl)-3-oxopropanenitrile #

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₉N₃O
Molecular Weight	163.18 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	163.074561919 g/mol
Monoisotopic Mass	163.074561919 g/mol
Topological Polar Surface Area	58.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1