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199480-23-4 | 1H-Pyrazole-3-carboxylic acid, 5-(bromomethyl)-1-methyl-, ethyl ester
CAS No: 199480-23-4 Catalog No: AG002C4M MDL No:
Product Description
Catalog Number:
AG002C4M
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-(bromomethyl)-1-methyl-, ethyl ester
CAS Number:
199480-23-4
Molecular Formula:
C8H11BrN2O2
Molecular Weight:
247.0891
IUPAC Name:
ethyl 5-(bromomethyl)-1-methylpyrazole-3-carboxylate
InChI:
InChI=1S/C8H11BrN2O2/c1-3-13-8(12)7-4-6(5-9)11(2)10-7/h4H,3,5H2,1-2H3
InChI Key:
CXDNCFVVKIMUEZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1)CBr)C
Properties
Complexity:
189
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:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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