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259535-04-1 | Phenol, 2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)-6-iodo-4-methyl-
CAS No: 259535-04-1 Catalog No: AG002R6H MDL No:
Product Description
Catalog Number:
AG002R6H
Chemical Name:
Phenol, 2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)-6-iodo-4-methyl-
CAS Number:
259535-04-1
Molecular Formula:
C22H19IN2O
Molecular Weight:
454.3035
IUPAC Name:
2-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-6-iodo-4-methylphenol
InChI:
InChI=1S/C22H19IN2O/c1-15-12-18(22(26)19(23)13-15)20-14-21(16-8-4-2-5-9-16)25(24-20)17-10-6-3-7-11-17/h2-13,21,26H,14H2,1H3
InChI Key:
HPJSRQDFCGJJEK-UHFFFAOYSA-N
SMILES:
Cc1cc(I)c(c(c1)C1=NN(C(C1)c1ccccc1)c1ccccc1)O
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.054g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
454.311g/mol
Monoisotopic Mass:
454.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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