(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

C25H34N2O6 — CID 89204221

IUPAC(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
SMILESC#Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(CC)CCC)c2C)cc1
InChIInChI=1S/C25H34N2O6/c1-5-8-18(7-3)27-15(4)19(13-17-11-9-16(6-2)10-12-17)24(26-27)33-25-23(31)22(30)21(29)20(14-28)32-25/h2,9-12,18,20-23,25,28-31H,5,7-8,13-14H2,1,3-4H3/t18?,20-,21-,22+,23-,25+/m1/s1
InChIKeyFXVIWYOYQZNBFJ-LPIFMINDSA-N
MW458.56 g/mol
LogP1.69
Rot. Bonds9

About (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

(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 (PubChem CID 89204221) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89204221
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(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
SMILESC#Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(CC)CCC)c2C)cc1
InChIInChI=1S/C25H34N2O6/c1-5-8-18(7-3)27-15(4)19(13-17-11-9-16(6-2)10-12-17)24(26-27)33-25-23(31)22(30)21(29)20(14-28)32-25/h2,9-12,18,20-23,25,28-31H,5,7-8,13-14H2,1,3-4H3/t18?,20-,21-,22+,23-,25+/m1/s1
InChIKeyFXVIWYOYQZNBFJ-LPIFMINDSA-N
XLogP1.69
TPSA117.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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-ethynylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87327776
(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
(2S,3R,4S,5S,6R)-2-(4-ethynylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101403350
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(CC)CCC)c2C)cc1.
What is the InChIKey of (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?
The InChIKey is FXVIWYOYQZNBFJ-LPIFMINDSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-5-8-18(7-3)27-15(4)19(13-17-11-9-16(6-2)10-12-17)24(26-27)33-25-23(31)22(30)21(29)20(14-28)32-25/h2,9-12,18,20-23,25,28-31H,5,7-8,13-14H2,1,3-4H3/t18?,20-,21-,22+,23-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.56 g/mol, XLogP of 1.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89204221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).