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116344-12-8 | 1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-propyl-, ethyl ester
CAS No: 116344-12-8 Catalog No: AG000C9X MDL No:MFCD00173864
Product Description
Catalog Number:
AG000C9X
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-propyl-, ethyl ester
CAS Number:
116344-12-8
Molecular Formula:
C15H18N2O2
Molecular Weight:
258.3156
MDL Number:
MFCD00173864
IUPAC Name:
ethyl 1-phenyl-5-propylpyrazole-4-carboxylate
InChI:
InChI=1S/C15H18N2O2/c1-3-8-14-13(15(18)19-4-2)11-16-17(14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChI Key:
NLPGHYPEJSXVNH-UHFFFAOYSA-N
SMILES:
CCCc1c(cnn1c1ccccc1)C(=O)OCC
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.137g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.321g/mol
Monoisotopic Mass:
258.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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