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175203-23-3 | Benzoic acid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-, methyl ester
CAS No: 175203-23-3 Catalog No: AG0020IG MDL No:MFCD00068047
Product Description
Catalog Number:
AG0020IG
Chemical Name:
Benzoic acid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-, methyl ester
CAS Number:
175203-23-3
Molecular Formula:
C14H15BrN2O2
Molecular Weight:
323.1851
MDL Number:
MFCD00068047
IUPAC Name:
methyl 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
InChI:
InChI=1S/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-5-4-6-12(7-11)14(18)19-3/h4-7H,8H2,1-3H3
InChI Key:
GDHNOIBECCYEGN-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)Cn1nc(c(c1C)Br)C
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.032g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.19g/mol
Monoisotopic Mass:
322.032g/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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