(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4′-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Biphenyls and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Biphenyls and derivatives

Calculated Property

kind Value Source
logP 4.06 ALOGPS
logS -5 ALOGPS
Water Solubility 4.36e-03 g/l ALOGPS
logP 4.21 ChemAxon
IUPAC Name [4-(1-tert-butyl-5-hydroxy-1H-pyrazole-4-carbonyl)-2-(4-methoxyphenyl)-3-methylphenyl](methyl)-λ⁴-sulfanediol ChemAxon
Traditional IUPAC Name [4-(1-tert-butyl-5-hydroxypyrazole-4-carbonyl)-2-(4-methoxyphenyl)-3-methylphenyl](methyl)-λ⁴-sulfanediol ChemAxon
Molecular Weight 444.544 ChemAxon
Monoisotopic Weight 444.171892706 ChemAxon
SMILES COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(O)O)C(=O)C1=C(O)N(N=C1)C(C)(C)C ChemAxon
Molecular Formula C23H28N2O5S ChemAxon
InChI InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3 ChemAxon
InChIKey InChIKey=GXVKJVRSQXCDKX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 104.81 ChemAxon
Refractivity 133.46 ChemAxon
Polarizability 48.38 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 5.9 ChemAxon
pKa (strongest basic) 1.24 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • 4-hydroxyphenylpyruvate dioxygenase : in Human