(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H26F2N2O8 — CID 11271394

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cc2ccc3c(c2)OC(F)(F)O3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIInChI=1S/C21H26F2N2O8/c1-9(2)25-10(3)12(6-11-4-5-13-14(7-11)33-21(22,23)32-13)19(24-25)31-20-18(29)17(28)16(27)15(8-26)30-20/h4-5,7,9,15-18,20,26-29H,6,8H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1
InChIKeyWDNQPWQPQQJTOZ-NUABRCLCSA-N
MW472.44 g/mol
LogP0.86
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11271394) has the molecular formula C21H26F2N2O8 and a molecular weight of 472.44 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11271394
Molecular FormulaC21H26F2N2O8
Molecular Weight472.44 g/mol
Exact Mass472.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cc2ccc3c(c2)OC(F)(F)O3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIInChI=1S/C21H26F2N2O8/c1-9(2)25-10(3)12(6-11-4-5-13-14(7-11)33-21(22,23)32-13)19(24-25)31-20-18(29)17(28)16(27)15(8-26)30-20/h4-5,7,9,15-18,20,26-29H,6,8H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1
InChIKeyWDNQPWQPQQJTOZ-NUABRCLCSA-N
XLogP0.86
TPSA135.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10297005
(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87328169
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182
(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol
CID 142139353
(2R,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67259312
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate;methyl carbonochloridate
CID 159348821
(2S,3R,4S,5S,6R)-2-[4-[(4-ethynylphenyl)methyl]-1-hexan-3-yl-5-methylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89204221
[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 143401149
(2S,3R,4S,5S,6R)-2-[4-[[4-(2-deuteriopropan-2-yloxy)phenyl]methyl]-1-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-(trideuteriomethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46842213
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl propan-2-yl carbonate
CID 10142075
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
acetyl acetate;ethanol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol;scandium;tris(trifluoromethanesulfonic acid);[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 161007443

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11271394) is (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1c(Cc2ccc3c(c2)OC(F)(F)O3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WDNQPWQPQQJTOZ-NUABRCLCSA-N. The full InChI is InChI=1S/C21H26F2N2O8/c1-9(2)25-10(3)12(6-11-4-5-13-14(7-11)33-21(22,23)32-13)19(24-25)31-20-18(29)17(28)16(27)15(8-26)30-20/h4-5,7,9,15-18,20,26-29H,6,8H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 472.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).