CAS 1269440-49-4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone

2.1.2 InChI

InChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3

2.1.3 InChI Key

ALVXXWPPAVGXHP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N1C=C(C(=N1)I)C(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1269440-49-4

2. 1-(3-iodo-1-isopropyl-4-pyrazolyl)ethanone

3. Ethanone, 1-[3-iodo-1-(1-methylethyl)-1h-pyrazol-4-yl]-

4. Ec 807-940-8

5. Schembl8230261

6. Dtxsid001216678

7. Zinc147021917

8. 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone

9. 1-[3-iodo-1-(1-methylethyl)-1h-pyrazol-4-yl]ethanone

2.3 Create Date

2011-04-18

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁IN₂O
Molecular Weight	278.09 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	277.99161 g/mol
Monoisotopic Mass	277.99161 g/mol
Topological Polar Surface Area	34.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	184
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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