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

C20H28N2O7 — CID 67337378

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
SMILESCc1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C20H28N2O7/c1-10(2)27-13-6-4-12(5-7-13)8-14-11(3)21-22-19(14)29-20-18(26)17(25)16(24)15(9-23)28-20/h4-7,10,15-18,20,23-26H,8-9H2,1-3H3,(H,21,22)/t15-,16-,17+,18-,20?/m1/s1
InChIKeyYQFYTOQBHMPXFY-HPUPVJTASA-N
MW408.45 g/mol
LogP0.27
Rot. Bonds7

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

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 67337378) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID67337378
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
SMILESCc1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C20H28N2O7/c1-10(2)27-13-6-4-12(5-7-13)8-14-11(3)21-22-19(14)29-20-18(26)17(25)16(24)15(9-23)28-20/h4-7,10,15-18,20,23-26H,8-9H2,1-3H3,(H,21,22)/t15-,16-,17+,18-,20?/m1/s1
InChIKeyYQFYTOQBHMPXFY-HPUPVJTASA-N
XLogP0.27
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[[4-(2-methylpropyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 90808144
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
(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-[(4-aminophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10453180
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[[4-[3-(3-hydroxypropylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 151326799
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
CID 100927769
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
propan-2-yl [(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 carbonate
CID 23543161
(2S,3R,4S,5S,6R)-2-[4-[dideuterio-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46840214
(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 142905629

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol (CID 67337378) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol is Cc1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is YQFYTOQBHMPXFY-HPUPVJTASA-N. The full InChI is InChI=1S/C20H28N2O7/c1-10(2)27-13-6-4-12(5-7-13)8-14-11(3)21-22-19(14)29-20-18(26)17(25)16(24)15(9-23)28-20/h4-7,10,15-18,20,23-26H,8-9H2,1-3H3,(H,21,22)/t15-,16-,17+,18-,20?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 408.45 g/mol, XLogP of 0.27, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 67337378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).