CAS 330792-70-6

1 2D Structure

CAS 330792-70-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-5-(4-phenoxyphenyl)-1H-pyrazole-4-carbonitrile

2.1.2 InChI

InChI=1S/C16H12N4O/c17-10-14-15(19-20-16(14)18)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,(H3,18,19,20)

2.1.3 InChI Key

HNIMEQCLCNSCGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C(C(=NN3)N)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 330792-70-6

2. 3-amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile

3. 3-amino-5-(4-phenoxyphenyl)-1h-pyrazole-4-carbonitrile

4. 1h-pyrazole-4-carbonitrile, 3-amino-5-(4-phenoxyphenyl)-

5. 3-amino-4-cyano-5-(4-phenoxyphenyl)pyrazole

6. Mfcd28137676

7. Schembl202119

8. Schembl15472736

9. Amy8943

10. Dtxsid40625079

11. Bcp11040

12. Cs-m2596

13. Zinc82049716

14. Akos016003989

15. Ac-28743

16. Cs-13107

17. Da-24246

18. Sy033527

19. Ft-0754454

20. 3-amino-4-cyano-5-(4-phenoxypheny1)pyrazole

21. S10997

22. A855834

23. Nitrilotriaceticacidtrisodiumsaltmonohydrate

24. J-019007

25. 3-amino-5-(4-phenoxyphenyl)-(1h)-pyrazole-4-carbonitrile

26. 5-amino-3-(4-phenoxy Phenyl)-1h-pyrazole-4-carbonitrile

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂N₄O
Molecular Weight	276.29 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	276.10111102 g/mol
Monoisotopic Mass	276.10111102 g/mol
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	379
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

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