(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol

C19H23F3N2O6S — CID 67259617

IUPAC(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCSc1ccc(Cc2c(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O6S/c1-2-31-10-5-3-9(4-6-10)7-11-16(19(20,21)22)23-24-17(11)30-15-14(27)13(26)12(8-25)29-18(15)28/h3-6,12-15,18,25-28H,2,7-8H2,1H3,(H,23,24)/t12-,13-,14+,15-,18-/m1/s1
InChIKeyZHZFEZYIEYOFTN-VPKNTQAGSA-N
MW464.46 g/mol
LogP1.31
Rot. Bonds7

About (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol

(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 67259617) has the molecular formula C19H23F3N2O6S and a molecular weight of 464.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID67259617
Molecular FormulaC19H23F3N2O6S
Molecular Weight464.46 g/mol
Exact Mass464.12
IUPAC Name(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCSc1ccc(Cc2c(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O6S/c1-2-31-10-5-3-9(4-6-10)7-11-16(19(20,21)22)23-24-17(11)30-15-14(27)13(26)12(8-25)29-18(15)28/h3-6,12-15,18,25-28H,2,7-8H2,1H3,(H,23,24)/t12-,13-,14+,15-,18-/m1/s1
InChIKeyZHZFEZYIEYOFTN-VPKNTQAGSA-N
XLogP1.31
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 67259617) is (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol is CCSc1ccc(Cc2c(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is ZHZFEZYIEYOFTN-VPKNTQAGSA-N. The full InChI is InChI=1S/C19H23F3N2O6S/c1-2-31-10-5-3-9(4-6-10)7-11-16(19(20,21)22)23-24-17(11)30-15-14(27)13(26)12(8-25)29-18(15)28/h3-6,12-15,18,25-28H,2,7-8H2,1H3,(H,23,24)/t12-,13-,14+,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 464.46 g/mol, XLogP of 1.31, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 67259617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).