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76973-46-1 | 1H-Pyrazole, 4,5-dihydro-5-(4-methoxyphenyl)-3-phenyl-
CAS No: 76973-46-1 Catalog No: AG0057AA MDL No:
Product Description
Catalog Number:
AG0057AA
Chemical Name:
1H-Pyrazole, 4,5-dihydro-5-(4-methoxyphenyl)-3-phenyl-
CAS Number:
76973-46-1
Molecular Formula:
C16H16N2O
Molecular Weight:
252.3110
IUPAC Name:
5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazole
InChI:
InChI=1S/C16H16N2O/c1-19-14-9-7-13(8-10-14)16-11-15(17-18-16)12-5-3-2-4-6-12/h2-10,16,18H,11H2,1H3
InChI Key:
ACTGVSCLEPJUOA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1NN=C(C1)c1ccccc1
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.126g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.317g/mol
Monoisotopic Mass:
252.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
33.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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