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1017781-23-5 | 1H-Pyrazole-3-carboxylic acid, 5-[4-(methylthio)phenyl]-1-[4-(trifluoromethyl)phenyl]-
CAS No: 1017781-23-5 Catalog No: AG0005H2 MDL No:MFCD04115084
Product Description
Catalog Number:
AG0005H2
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-[4-(methylthio)phenyl]-1-[4-(trifluoromethyl)phenyl]-
CAS Number:
1017781-23-5
Molecular Formula:
C18H13F3N2O2S
Molecular Weight:
378.3682
MDL Number:
MFCD04115084
IUPAC Name:
5-(4-methylsulfanylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
InChI:
InChI=1S/C18H13F3N2O2S/c1-26-14-8-2-11(3-9-14)16-10-15(17(24)25)22-23(16)13-6-4-12(5-7-13)18(19,20)21/h2-10H,1H3,(H,24,25)
InChI Key:
HNIGAKORFNKDPO-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)c1cc(nn1c1ccc(cc1)C(F)(F)F)C(=O)O
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.065g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
378.369g/mol
Monoisotopic Mass:
378.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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