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175203-24-4 | Benzoic acid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-
CAS No: 175203-24-4 Catalog No: AG0020IF MDL No:MFCD00068048
Product Description
Catalog Number:
AG0020IF
Chemical Name:
Benzoic acid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-
CAS Number:
175203-24-4
Molecular Formula:
C13H13BrN2O2
Molecular Weight:
309.1585
MDL Number:
MFCD00068048
IUPAC Name:
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChI Key:
HSTGVTRSHDNWHK-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)Cn1nc(c(c1C)Br)C
Properties
Complexity:
313
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:
1
Isotope Atom Count:
0
Molecular Weight:
309.163g/mol
Monoisotopic Mass:
308.016g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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