CAS 739364-95-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2.1.2 InChI

InChI=1S/C8H7N3O2/c1-5-2-7-9-3-6(8(12)13)4-11(7)10-5/h2-4H,1H3,(H,12,13)

2.1.3 InChI Key

YHVGUXFUOSJCFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NN2C=C(C=NC2=C1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 739364-95-5

2. Mfcd19443280

3. 2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic Acid

4. Schembl5066688

5. Amy9287

6. Dtxsid40630527

7. Bcp09334

8. Sc1102

9. Zinc82398518

10. Akos022708956

11. Cs-w003908

12. Ds-8624

13. Pb21492

14. Da-25788

15. Sy033503

16. Ft-0722862

17. M2760

18. A852234

19. 2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylicacid

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₇N₃O₂
Molecular Weight	177.16 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	177.053826475 g/mol
Monoisotopic Mass	177.053826475 g/mol
Topological Polar Surface Area	67.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	221
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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