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27363-77-5 | 2-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID
CAS No: 27363-77-5 Catalog No: AG00C1QG MDL No:MFCD06245567
Product Description
Catalog Number:
AG00C1QG
Chemical Name:
2-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID
CAS Number:
27363-77-5
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD06245567
IUPAC Name:
2-(3,5-dimethylpyrazol-1-yl)benzoic acid
InChI:
InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-6-4-3-5-10(11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChI Key:
LTPVMKDDNQWFOG-UHFFFAOYSA-N
SMILES:
Cc1nn(c(c1)C)c1ccccc1C(=O)O
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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