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121669-70-3 | 1H-Pyrazole-1-carboxylic acid, 4-iodo-, 1,1-dimethylethyl ester
CAS No: 121669-70-3 Catalog No: AG0015JE MDL No:MFCD05663855
Product Description
Catalog Number:
AG0015JE
Chemical Name:
1H-Pyrazole-1-carboxylic acid, 4-iodo-, 1,1-dimethylethyl ester
CAS Number:
121669-70-3
Molecular Formula:
C8H11IN2O2
Molecular Weight:
294.0896
MDL Number:
MFCD05663855
IUPAC Name:
tert-butyl 4-iodopyrazole-1-carboxylate
InChI:
InChI=1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
InChI Key:
WRCRIGRVTPLDDD-UHFFFAOYSA-N
SMILES:
O=C(n1ncc(c1)I)OC(C)(C)C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.987g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.092g/mol
Monoisotopic Mass:
293.987g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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