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187998-45-4 | 1H-Pyrazole-4-carboxylic acid, 1-(4-bromophenyl)-5-methyl-, ethyl ester
CAS No: 187998-45-4 Catalog No: AG002GMO MDL No:MFCD04122751
Product Description
Catalog Number:
AG002GMO
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(4-bromophenyl)-5-methyl-, ethyl ester
CAS Number:
187998-45-4
Molecular Formula:
C13H13BrN2O2
Molecular Weight:
309.1585
MDL Number:
MFCD04122751
IUPAC Name:
ethyl 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylate
InChI:
InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3H2,1-2H3
InChI Key:
LMHJVIOBYOFILY-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnn(c1C)c1ccc(cc1)Br
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.016g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.163g/mol
Monoisotopic Mass:
308.016g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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