CAS 139756-00-6

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13 Related Intermediates

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Also known as: 139756-00-6, 1h-pyrazole-5-carboxylic acid, 1-methyl-4-nitro-3-propyl-, 2-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid, 1-methyl-2-nitro-3-propyl-1h-pyrazole-5-carboxylic acid, Schembl1115, Oprea1_507899

Molecular Formula

C₈H₁₁N₃O₄

Molecular Weight

213.19 g/mol

InChI Key

GFORSNBMYCLGIE-UHFFFAOYSA-N

1 2D Structure

CAS 139756-00-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)

2.1.3 InChI Key

GFORSNBMYCLGIE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NN(C(=C1[N+](=O)[O-])C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 139756-00-6

2. 1h-pyrazole-5-carboxylic Acid, 1-methyl-4-nitro-3-propyl-

3. 2-methyl-4-nitro-5-propylpyrazole-3-carboxylic Acid

4. 1-methyl-2-nitro-3-propyl-1h-pyrazole-5-carboxylic Acid

5. Schembl1115

6. Oprea1_507899

7. Dtxsid00373029

8. Zinc168938

9. Bcp18689

10. Mfcd02110857

11. Akos004909106

12. Am97558

13. S12023

14. Ac-27028

15. As-19964

16. Db-042485

17. Cs-0166496

18. Ft-0643315

19. 756m006

20. Sr-01000448247

21. 1-methyl-4-nitro-3propylpyrazole-5-carboxylic Acid

22. J-007312

23. J-803031

24. Sr-01000448247-1

25. 1-methyl-4-nitro-3-propyl-1h-5-pyrazole Carboxylic Acid

26. 2-methyl-4-nitro-5-propyl-2h-pyrazole-3-carboxylic Acid

27. 1-methyl-4-nitro-3-propyl-1h-pyrazole-5-carboxylic Acid? (sildenafil Impurity

28. 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic Acid, Sildenafil Citrate Impurity

29. Sildenafil Impurity ((1-methyl-4-nitro -3-n-propyl Pyrazole-5- Carboxylic Acid)

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁N₃O₄
Molecular Weight	213.19 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	15
Formal Charge	0
Complexity	265
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