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CAS 1024120-52-2

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CHEMISTRY

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Also known as: 1024120-52-2, 4-bromo-1-(1-ethoxy-ethyl)-1h-pyrazole, 4-bromo-1-(1-ethoxyethyl)pyrazole, C7h11brn2o, 1h-pyrazole, 4-bromo-1-(1-ethoxyethyl)-, Schembl1300155

Molecular Formula

C₇H₁₁BrN₂O

Molecular Weight

219.08 g/mol

InChI Key

DZXRSNUJYPTUFF-UHFFFAOYSA-N

CAS 1024120-52-2

1 2D Structure

CAS 1024120-52-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-1-(1-ethoxyethyl)pyrazole

2.1.2 InChI

InChI=1S/C7H11BrN2O/c1-3-11-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3

2.1.3 InChI Key

DZXRSNUJYPTUFF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(C)N1C=C(C=N1)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1024120-52-2

2. 4-bromo-1-(1-ethoxy-ethyl)-1h-pyrazole

3. 4-bromo-1-(1-ethoxyethyl)pyrazole

4. C7h11brn2o

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

6. Schembl1300155

7. Bcp14318

8. Mfcd22543653

9. Akos027323832

10. Da-16215

11. Cs-0006270

12. Ft-0742665

13. D96532

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁BrN₂O
Molecular Weight	219.08 g/mol
XLogP3	1.6
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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