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Also known as: 330792-70-6, 3-amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile, 3-amino-5-(4-phenoxyphenyl)-1h-pyrazole-4-carbonitrile, 1h-pyrazole-4-carbonitrile, 3-amino-5-(4-phenoxyphenyl)-, 3-amino-4-cyano-5-(4-phenoxyphenyl)pyrazole, Mfcd28137676
Molecular Formula
C16H12N4O
Molecular Weight
276.29  g/mol
InChI Key
HNIMEQCLCNSCGH-UHFFFAOYSA-N

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 Weight 276.29 g/mol
Molecular Formula C16H12N4O
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass276.10111102 g/mol
Monoisotopic Mass276.10111102 g/mol
Topological Polar Surface Area87.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity379
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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