CAS 1297537-41-7

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Also known as: 4-[1-[(2s)-2-aminopropyl]-1h-pyrazol-3-yl]-2-chlorobenzonitrile, (s)-4-[1-(2-aminopropyl)-1h-pyrazol-3-yl]-2-chlorobenzonitrile, 4-(1-((2s)-2-aminopropyl)-1h-pyrazol-3-yl)-2-chlorobenzonitrile, 941-762-2, 1297537-41-7, Benzonitrile, 4-[1-[(2s)-2-aminopropyl]-1h-pyrazol-3-yl]-2-chloro-

Molecular Formula

C₁₃H₁₃ClN₄

Molecular Weight

260.72 g/mol

InChI Key

MQWGPHFTKXGETE-VIFPVBQESA-N

FDA UNII

HVW497QYR7

1 2D Structure

CAS 1297537-41-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chlorobenzonitrile

2.1.2 InChI

InChI=1S/C13H13ClN4/c1-9(16)8-18-5-4-13(17-18)10-2-3-11(7-15)12(14)6-10/h2-6,9H,8,16H2,1H3/t9-/m0/s1

2.1.3 InChI Key

MQWGPHFTKXGETE-VIFPVBQESA-N

2.2 Other Identifiers

2.2.1 UNII

HVW497QYR7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4-[1-[(2s)-2-aminopropyl]-1h-pyrazol-3-yl]-2-chlorobenzonitrile

2. (s)-4-[1-(2-aminopropyl)-1h-pyrazol-3-yl]-2-chlorobenzonitrile

3. 4-(1-((2s)-2-aminopropyl)-1h-pyrazol-3-yl)-2-chlorobenzonitrile

4. 941-762-2

5. 1297537-41-7

6. Benzonitrile, 4-[1-[(2s)-2-aminopropyl]-1h-pyrazol-3-yl]-2-chloro-

7. 4-[1-[(2s)-2-aminopropyl]pyrazol-3-yl]-2-chlorobenzonitrile

8. 4-{1-[(2s)-2-aminopropyl]pyrazol-3-yl}-2-chlorobenzonitrile

9. Mfcd30802585

10. Hvw497qyr7

11. Schembl1812527

12. Mqwgphftkxgete-vifpvbqesa-n

13. Dtxsid101175168

14. Akos040767426

15. Bs-45576

16. E84564

17. A1-22634

18. (s)-4-(1-(2-amino-propyl)-1h-pyrazol-3-yl)-2-chlorobenzonitrile

19. (s)-4-(1-(2-aminopropyl)-1h-pyrazol-3-yl)-2-chloro Benzonitrile

20. (s)-4-(1-(2-aminopropyl)-1h-pyrazol-3-yl)-2-chloro-benzonitrile

21. (s)-4-(1-(2-aminopropyl)-1h-pyrazol-3-yl)-2-chlorobenzo-nitrile

22. 4-[1-(2-amino-propyl)-1h-pyrazol-3-yl]-2-chloro-benzonitrile

23. 4-[1-[(2s)-2-aminopropyl]pyrazol-3-yl]-2-chloro-benzonitrile

24. 4-[1-(2-aminopropyl)-1h-pyrazol-3-yl]-2-chlorobenzonitrile, (s)-

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃ClN₄
Molecular Weight	260.72 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	67.6
Heavy Atom Count	18
Formal Charge	0
Complexity	326
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1