Pyraclonil

Synopsis, Chemistry

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Also known as: 158353-15-2, Pyraclonil [iso], 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile, 6g02ks1s2v, Pyraclonil 100 microg/ml in acetonitrile, 1h-pyrazole-4-carbonitrile, 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-

Molecular Formula

C₁₅H₁₅ClN₆

Molecular Weight

314.77 g/mol

InChI Key

IHHMUBRVTJMLQO-UHFFFAOYSA-N

FDA UNII

6G02KS1S2V

1 2D Structure

Pyraclonil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile

2.1.2 InChI

InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3

2.1.3 InChI Key

IHHMUBRVTJMLQO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N

2.2 Other Identifiers

2.2.1 UNII

6G02KS1S2V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 158353-15-2

2. Pyraclonil [iso]

3. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile

4. 6g02ks1s2v

5. Pyraclonil 100 Microg/ml In Acetonitrile

6. 1h-pyrazole-4-carbonitrile, 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-

7. Unii-6g02ks1s2v

8. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo(1,5-a)pyridin-2-yl)-5-(methyl(prop-2-ynyl)amino)pyrazole-4-carbonitrile

9. Schembl39143

10. Dtxsid3057989

11. Chebi:81866

12. Amy7524

13. Ex-a925

14. Bcp19113

15. Mfcd11112213

16. Zinc35822518

17. Cs-3317

18. As-35197

19. Hy-17531

20. Db-049794

21. B8028

22. Ft-0759346

23. Pyraclonil, Pestanal(r), Analytical Standard

24. C18613

25. Q27155632

26. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo(1,5-a)pyridin-2-yl)-5-(methyl-2-propynylamino)-1h-pyrazole-4-carbonitrile

27. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-1h-pyrazole-4-carbonitrile

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅ClN₆
Molecular Weight	314.77 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	314.1046722 g/mol
Monoisotopic Mass	314.1046722 g/mol
Topological Polar Surface Area	62.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	507
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