CAS 139755-99-0

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13 Related Intermediates

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Also known as: 139755-99-0, 1-methyl-3-propylpyrazole-5-carboxylic acid, 2-methyl-5-propyl-2h-pyrazole-3-carboxylic acid, 2-methyl-5-propylpyrazole-3-carboxylic acid, 1h-pyrazole-5-carboxylic acid, 1-methyl-3-propyl-, 1-methyl-3-propyl-5-pyrazole carboxylic acid

Molecular Formula

C₈H₁₂N₂O₂

Molecular Weight

168.19 g/mol

InChI Key

KOABFSONXOOIIH-UHFFFAOYSA-N

1 2D Structure

CAS 139755-99-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)

2.1.3 InChI Key

KOABFSONXOOIIH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NN(C(=C1)C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 139755-99-0

2. 1-methyl-3-propylpyrazole-5-carboxylic Acid

3. 2-methyl-5-propyl-2h-pyrazole-3-carboxylic Acid

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

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

6. 1-methyl-3-propyl-5-pyrazole Carboxylic Acid

7. Chemdiv2_002308

8. Schembl727

9. Zinc39727

10. Dtxsid10343157

11. Hms1375i20

12. Bcp18688

13. Bbl029602

14. Mfcd02169703

15. Stk662684

16. Akos000300177

17. Ms-2208

18. Sb33319

19. Ac-26376

20. Am807207

21. Db-032328

22. 1-methyl-3-propyl-5-pyrazolecarboxylic Acid

23. Cs-0006634

24. Eu-0085829

25. Ft-0643314

26. 1-methyl-3-n-propylpyrazole-5-carboxylic Acid

27. N12123

28. 1-methyl-3-propyl-1h-pyrazole-5-carboxylicacid

29. Pyrazole-5-carboxylic Acid, 1-methyl-3-propyl-

30. 1-methyl-3-propyl-1h-5-pyrazole Carboxylic Acid

31. 755m990

32. Sr-01000530147

33. 1-methyl-3-propyl-1h-pyrazole-5-carboxylic Acid #

34. J-504931

35. Sr-01000530147-1

36. 1-methyl-3-propylpyrazole-5-carboxylic Acid, Aldrichcpr

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₂O₂
Molecular Weight	168.19 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.1
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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