CAS 1363380-51-1

1 2D Structure

CAS 1363380-51-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-3-nitropyrazolo[1,5-a]pyrimidine

2.1.2 InChI

InChI=1S/C6H3ClN4O2/c7-5-1-2-10-6(9-5)4(3-8-10)11(12)13/h1-3H

2.1.3 InChI Key

VYEUPRYCLWAOMU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN2C(=C(C=N2)[N+](=O)[O-])N=C1Cl

2.2 Other Identifiers

2.2.1 UNII

RWD7HZN2FR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1363380-51-1

2. Rwd7hzn2fr

3. Mfcd22415211

4. Pyrazolo[1,5-a]pyrimidine, 5-chloro-3-nitro-

5. 5-chloro-3-nitropyrazolo(1,5-a)pyrimidine

6. Pyrazolo(1,5-a)pyrimidine, 5-chloro-3-nitro-

7. Unii-rwd7hzn2fr

8. Schembl17747503

9. Amy12415

10. Bcp20765

11. Cs-m3730

12. Zinc95629931

13. Akos025290106

14. Pb11789

15. Ac-30672

16. As-34439

17. Sy098177

18. A904869

2.4 Create Date

2013-12-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₃ClN₄O₂
Molecular Weight	198.57 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	197.9944530 g/mol
Monoisotopic Mass	197.9944530 g/mol
Topological Polar Surface Area	76 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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