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116344-16-2 | 1H-Pyrazole-4-carboxylic acid, 5-ethyl-1-phenyl-
CAS No: 116344-16-2 Catalog No: AG000C9W MDL No:MFCD09971441
Product Description
Catalog Number:
AG000C9W
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 5-ethyl-1-phenyl-
CAS Number:
116344-16-2
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD09971441
IUPAC Name:
5-ethyl-1-phenylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C12H12N2O2/c1-2-11-10(12(15)16)8-13-14(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
InChI Key:
VFLMYSWXEOLIOB-UHFFFAOYSA-N
SMILES:
CCc1c(cnn1c1ccccc1)C(=O)O
Properties
Complexity:
251
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:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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