CAS 1223404-90-7

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Chemistry

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Also known as: 1223404-90-7, Pyrazolo[1,5-a]pyrimidine, 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nitro-, 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nit ropyrazolo[1,5-a]pyrimidine, 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nitropyrazolo[1,5-a]pyrimidine, Mfcd31922694, (r)-5-(2-(2,5-difluorophenyl)-1-pyrrolidinyl)-3-nitropyrazolo[1,5-a]pyrimidine

Molecular Formula

C₁₆H₁₃F₂N₅O₂

Molecular Weight

345.30 g/mol

InChI Key

ZVNXKHRULOZLHG-CYBMUJFWSA-N

FDA UNII

HK74TQK39R

1 2D Structure

CAS 1223404-90-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitropyrazolo[1,5-a]pyrimidine

2.1.2 InChI

InChI=1S/C16H13F2N5O2/c17-10-3-4-12(18)11(8-10)13-2-1-6-21(13)15-5-7-22-16(20-15)14(9-19-22)23(24)25/h3-5,7-9,13H,1-2,6H2/t13-/m1/s1

2.1.3 InChI Key

ZVNXKHRULOZLHG-CYBMUJFWSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C2=NC3=C(C=NN3C=C2)[N+](=O)[O-])C4=C(C=CC(=C4)F)F

2.1.5 Isomeric SMILES

C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)[N+](=O)[O-])C4=C(C=CC(=C4)F)F

2.2 Other Identifiers

2.2.1 UNII

HK74TQK39R

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1223404-90-7

2. Pyrazolo[1,5-a]pyrimidine, 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nitro-

3. 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nit Ropyrazolo[1,5-a]pyrimidine

4. 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nitropyrazolo[1,5-a]pyrimidine

5. Mfcd31922694

6. (r)-5-(2-(2,5-difluorophenyl)-1-pyrrolidinyl)-3-nitropyrazolo[1,5-a]pyrimidine

7. Hk74tqk39r

8. Larotrectinib Dfp-pnpp Impurity

9. Schembl2238902

10. Zvnxkhrulozlhg-cybmujfwsa-n

11. Dtxsid301136532

12. Amy12425

13. Ac8540

14. Akos040767756

15. Bs-45438

16. Cs-0196598

17. (2r)-2-(2,5-difluorophenyl)-1-{3-nitropyrazolo[1,5-a]pyrimidin-5-yl}pyrrolidine

18. 5-[(2r)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-pyrazolo[1,5-a]pyrimidine

19. 5-[(2r)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitropyrazolo[1,5-a]pyrimidine

2.3.2 Other Synonyms

1. Cas 1223404-90-7

2. (r)-5-(2-(2,5-difluorophenyl)-1-pyrrolidinyl)-3-nitropyrazolo[1,5-a]pyrimidine

3. Pyrazolo[1,5-a]pyrimidine, 5-[(2r)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-3-nitro-

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₃F₂N₅O₂
Molecular Weight	345.30 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.2
Heavy Atom Count	25
Formal Charge	0
Complexity	507
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1