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1017781-24-6 | 1H-Pyrazole-3-carboxylic acid, 1-cyclohexyl-5-[4-(methylthio)phenyl]-
CAS No: 1017781-24-6 Catalog No: AG0005H1 MDL No:MFCD04115102
Product Description
Catalog Number:
AG0005H1
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 1-cyclohexyl-5-[4-(methylthio)phenyl]-
CAS Number:
1017781-24-6
Molecular Formula:
C17H20N2O2S
Molecular Weight:
316.4179
MDL Number:
MFCD04115102
IUPAC Name:
1-cyclohexyl-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid
InChI:
InChI=1S/C17H20N2O2S/c1-22-14-9-7-12(8-10-14)16-11-15(17(20)21)18-19(16)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,20,21)
InChI Key:
TZHYZJQKVGXCMO-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)c1cc(nn1C1CCCCC1)C(=O)O
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.125g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.419g/mol
Monoisotopic Mass:
316.125g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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