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113502-46-8 | 1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, ethyl ester
CAS No: 113502-46-8 Catalog No: AG0008SY MDL No:MFCD19103575
Product Description
Catalog Number:
AG0008SY
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, ethyl ester
CAS Number:
113502-46-8
Molecular Formula:
C13H14N2O2
Molecular Weight:
230.2625
MDL Number:
MFCD19103575
IUPAC Name:
ethyl 3-methyl-1-phenylpyrazole-4-carboxylate
InChI:
InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-15(14-10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChI Key:
HUSYDQBISBQGTN-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cn(nc1C)c1ccccc1
Properties
Complexity:
264
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:
0
Isotope Atom Count:
0
Molecular Weight:
230.267g/mol
Monoisotopic Mass:
230.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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