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824953-80-2 | Benzoic acid, 2-[[3-(4-chlorophenyl)-1H-pyrazol-4-yl]azo]-, methyl ester
CAS No: 824953-80-2 Catalog No: AG004VCG MDL No:
Product Description
Catalog Number:
AG004VCG
Chemical Name:
Benzoic acid, 2-[[3-(4-chlorophenyl)-1H-pyrazol-4-yl]azo]-, methyl ester
CAS Number:
824953-80-2
Molecular Formula:
C17H13ClN4O2
Molecular Weight:
340.7637
IUPAC Name:
methyl 2-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]diazenyl]benzoate
InChI:
InChI=1S/C17H13ClN4O2/c1-24-17(23)13-4-2-3-5-14(13)20-21-15-10-19-22-16(15)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,19,22)
InChI Key:
LNPLAVYRRMPMHH-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1N=Nc1c[nH]nc1c1ccc(cc1)Cl
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.073g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.767g/mol
Monoisotopic Mass:
340.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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