(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

C21H30N2O6 — CID 90808144

IUPAC(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
SMILESCc1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C21H30N2O6/c1-11(2)8-13-4-6-14(7-5-13)9-15-12(3)22-23-20(15)29-21-19(27)18(26)17(25)16(10-24)28-21/h4-7,11,16-19,21,24-27H,8-10H2,1-3H3,(H,22,23)/t16-,17-,18+,19-,21?/m1/s1
InChIKeyXQZURHJEGXTBOA-AVPDHNOJSA-N
MW406.48 g/mol
LogP0.69
Rot. Bonds7

About (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

(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 (PubChem CID 90808144) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90808144
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(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
SMILESCc1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C21H30N2O6/c1-11(2)8-13-4-6-14(7-5-13)9-15-12(3)22-23-20(15)29-21-19(27)18(26)17(25)16(10-24)28-21/h4-7,11,16-19,21,24-27H,8-10H2,1-3H3,(H,22,23)/t16-,17-,18+,19-,21?/m1/s1
InChIKeyXQZURHJEGXTBOA-AVPDHNOJSA-N
XLogP0.69
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 142905629
N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 68538720
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[(2-phenylmethoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 91202545
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 71451518
5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 163671801
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[[2-(oxan-4-yloxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 21097840
N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]propanamide
CID 68538857

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CC(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is XQZURHJEGXTBOA-AVPDHNOJSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-11(2)8-13-4-6-14(7-5-13)9-15-12(3)22-23-20(15)29-21-19(27)18(26)17(25)16(10-24)28-21/h4-7,11,16-19,21,24-27H,8-10H2,1-3H3,(H,22,23)/t16-,17-,18+,19-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.48 g/mol, XLogP of 0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90808144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).