CAS 2088458-39-1

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Also known as: 2088458-39-1, Refchem:893437, 102-546-6, Mfcd31742743, Tert-butyl 3-oxo-2,3-dhydro-1h-pyrazole-1-carboxylate, Tert-butyl 5-oxo-1h-pyrazole-2-carboxylate

Molecular Formula

C₈H₁₂N₂O₃

Molecular Weight

184.19 g/mol

InChI Key

NJBGXPJITDKQPS-UHFFFAOYSA-N

1 2D Structure

CAS 2088458-39-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 5-oxo-1H-pyrazole-2-carboxylate

2.1.2 InChI

InChI=1S/C8H12N2O3/c1-8(2,3)13-7(12)10-5-4-6(11)9-10/h4-5H,1-3H3,(H,9,11)

2.1.3 InChI Key

NJBGXPJITDKQPS-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2088458-39-1

2. Refchem:893437

3. 102-546-6

4. Mfcd31742743

5. Tert-butyl 3-oxo-2,3-dhydro-1h-pyrazole-1-carboxylate

6. Tert-butyl 5-oxo-1h-pyrazole-2-carboxylate

7. 1-boc-1h-pyrazol-3(2h)-one

8. Tert-butyl3-oxo-2,3-dhydro-1h-pyrazole-1-carboxylate

9. Schembl159357

10. Schembl2959354

11. Schembl18577606

12. Akos034834113

13. 1-boc-3-oxo-2,3-dihydro-1h-pyrazole

14. Bs-48999

15. Sy317519

16. Db-153183

17. Cs-0094201

18. D75542

19. Tert-butyl 3-hydroxy-1h-pyrazole-1-carboxylate

20. F616211

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₂O₃
Molecular Weight	184.19 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	58.6
Heavy Atom Count	13
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

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