1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4-(1H-pyrazol-5-yl)benzonitrile

2.1.2 InChI

InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)

2.1.3 InChI Key

BCINLNFBTLIGBU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC=NN2)Cl)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1297537-37-1

2. 2-chloro-4-(1h-pyrazol-3-yl)benzonitrile

3. 2-chloro-4-(3-pyrazolyl)benzonitrile

4. Mfcd28365702

5. Schembl1810795

6. Dtxsid201275822

7. Xbc53737

8. Akos037645898

9. Sb18313

10. As-64711

11. Sy124343

12. Db-122077

13. 2-chloro-4-(1h-pyrazol-3-yl)-benzonitrile

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

15. Cs-0035705

16. Ec 941-761-7

17. W15033

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₆ClN₃
Molecular Weight	203.63 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	203.0250249 g/mol
Monoisotopic Mass	203.0250249 g/mol
Topological Polar Surface Area	52.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	247
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

CAS 1297537-37-1