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CAS 575452-22-1

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CHEMISTRY

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Chemistry

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Also known as: 575452-22-1, 1-(1-ethoxyethyl)-4-iodopyrazole, 1-(1-ethoxy-ethyl)-4-iodo-1h-pyrazole, Mfcd22123601, 1h-pyrazole, 1-(1-ethoxyethyl)-4-iodo-, C7h11in2o

Molecular Formula

C₇H₁₁IN₂O

Molecular Weight

266.08 g/mol

InChI Key

XPDWYXNGYUFNEG-UHFFFAOYSA-N

CAS 575452-22-1

1 2D Structure

CAS 575452-22-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(1-ethoxyethyl)-4-iodopyrazole

2.1.2 InChI

InChI=1S/C7H11IN2O/c1-3-11-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3

2.1.3 InChI Key

XPDWYXNGYUFNEG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(C)N1C=C(C=N1)I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 575452-22-1

2. 1-(1-ethoxyethyl)-4-iodopyrazole

3. 1-(1-ethoxy-ethyl)-4-iodo-1h-pyrazole

4. Mfcd22123601

5. 1h-pyrazole, 1-(1-ethoxyethyl)-4-iodo-

6. C7h11in2o

7. Schembl1343572

8. Dtxsid30405105

9. Amy34506

10. Aya45222

11. Cs-d0585

12. Stl583982

13. Akos015998572

14. Ds-7434

15. Sy030204

16. Db-102478

17. Bb 0258397

18. En300-232895

19. F14600

20. A869650

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁IN₂O
Molecular Weight	266.08 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	27
Heavy Atom Count	11
Formal Charge	0
Complexity	123
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

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