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29544-08-9 | Benzeneacetic acid, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-
CAS No: 29544-08-9 Catalog No: AG002YOY MDL No:MFCD11839728
Product Description
Catalog Number:
AG002YOY
Chemical Name:
Benzeneacetic acid, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-
CAS Number:
29544-08-9
Molecular Formula:
C13H14N2O2
Molecular Weight:
230.2625
MDL Number:
MFCD11839728
IUPAC Name:
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid
InChI:
InChI=1S/C13H14N2O2/c1-9-7-10(2)15(14-9)12-5-3-11(4-6-12)8-13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChI Key:
IYGXMMGBIJLILT-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc(cc1)n1nc(cc1C)C
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.106g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.267g/mol
Monoisotopic Mass:
230.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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