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1150271-23-0 | 1H-Pyrazole-1-carboxylic acid, 4-bromo-, 1,1-dimethylethyl ester
CAS No: 1150271-23-0 Catalog No: AG000FP2 MDL No:MFCD09999163
Product Description
Catalog Number:
AG000FP2
Chemical Name:
1H-Pyrazole-1-carboxylic acid, 4-bromo-, 1,1-dimethylethyl ester
CAS Number:
1150271-23-0
Molecular Formula:
C8H11BrN2O2
Molecular Weight:
247.0891
MDL Number:
MFCD09999163
IUPAC Name:
tert-butyl 4-bromopyrazole-1-carboxylate
InChI:
InChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
InChI Key:
IQEFCRDQVLIADR-UHFFFAOYSA-N
SMILES:
O=C(n1ncc(c1)Br)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:
246g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.092g/mol
Monoisotopic Mass:
246g/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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