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114390-44-2 | Propanoic acid, 2-methyl-, 4,5-dihydro-1-phenyl-1H-pyrazol-3-yl ester
CAS No: 114390-44-2 Catalog No: AG000B8O MDL No:
Product Description
Catalog Number:
AG000B8O
Chemical Name:
Propanoic acid, 2-methyl-, 4,5-dihydro-1-phenyl-1H-pyrazol-3-yl ester
CAS Number:
114390-44-2
Molecular Formula:
C13H16N2O2
Molecular Weight:
232.2783
IUPAC Name:
(2-phenyl-3,4-dihydropyrazol-5-yl) 2-methylpropanoate
InChI:
InChI=1S/C13H16N2O2/c1-10(2)13(16)17-12-8-9-15(14-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI Key:
UQYZIPUXJMRPGI-UHFFFAOYSA-N
SMILES:
O=C(C(C)C)OC1=NN(CC1)c1ccccc1
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.283g/mol
Monoisotopic Mass:
232.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
41.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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