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114150-42-4 | 1H-Pyrazole-3-propanoic acid, 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-
CAS No: 114150-42-4 Catalog No: AG000AOD MDL No:
Product Description
Catalog Number:
AG000AOD
Chemical Name:
1H-Pyrazole-3-propanoic acid, 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-
CAS Number:
114150-42-4
Molecular Formula:
C19H17ClN2O3
Molecular Weight:
356.8029
IUPAC Name:
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
InChI:
InChI=1S/C19H17ClN2O3/c1-25-17-9-7-16(8-10-17)22-18(13-2-4-14(20)5-3-13)12-15(21-22)6-11-19(23)24/h2-5,7-10,12H,6,11H2,1H3,(H,23,24)
InChI Key:
JWWITSKUTWOSQS-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)CCC(=O)O
EC Number:
601-301-5
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.093g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.806g/mol
Monoisotopic Mass:
356.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| 3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]propionic acid and the corresponding methyl ester. | Acta crystallographica. Section C, Crystal structure communications 20090415 |
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