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CAS 1297537-35-9

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Also known as: 1297537-35-9, 2-chloro-4-[1-(tetrahydro-2h-pyran-2-yl)-1h-pyrazol-5-yl]benzonitrile, Ec 941-996-5, 941-996-5, Benzonitrile, 2-chloro-4-[1-(tetrahydro-2h-pyran-2-yl)-1h-pyrazol-5-yl]-, 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile

Molecular Formula

C₁₅H₁₄ClN₃O

Molecular Weight

287.74 g/mol

InChI Key

NLPVLRRBVJWADT-UHFFFAOYSA-N

FDA UNII

2LHF7496CL

1 2D Structure

CAS 1297537-35-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile

2.1.2 InChI

InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2

2.1.3 InChI Key

NLPVLRRBVJWADT-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

2LHF7496CL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1297537-35-9

2. 2-chloro-4-[1-(tetrahydro-2h-pyran-2-yl)-1h-pyrazol-5-yl]benzonitrile

3. Ec 941-996-5

4. 941-996-5

5. Benzonitrile, 2-chloro-4-[1-(tetrahydro-2h-pyran-2-yl)-1h-pyrazol-5-yl]-

6. 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile

7. 2lhf7496cl

8. Schembl12079955

9. Nlpvlrrbvjwadt-uhfffaoysa-n

10. Dtxsid801155636

11. Db-122076

12. Ns00003798

13. A1-18143

14. 2-chloro-4-(1-(tetrahydro-2h-pyran-2-yl)-1h-pyrazol-5-yl)-benzonitrile

2.4 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄ClN₃O
Molecular Weight	287.74 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	50.8
Heavy Atom Count	20
Formal Charge	0
Complexity	383
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1