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

C21H30N2O5 — CID 163562835

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
SMILESCc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C)[C@H]2O)n[nH]c1C(C)C
InChIInChI=1S/C21H30N2O5/c1-11(2)17-15(9-14-8-6-5-7-12(14)3)20(23-22-17)28-21-19(26)13(4)18(25)16(10-24)27-21/h5-8,11,13,16,18-19,21,24-26H,9-10H2,1-4H3,(H,22,23)/t13-,16+,18-,19+,21-/m0/s1
InChIKeyDDKALAKMNISAEG-UZLUUWLUSA-N
MW390.48 g/mol
LogP1.89
Rot. Bonds6

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol (PubChem CID 163562835) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
PubChem CID163562835
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
SMILESCc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C)[C@H]2O)n[nH]c1C(C)C
InChIInChI=1S/C21H30N2O5/c1-11(2)17-15(9-14-8-6-5-7-12(14)3)20(23-22-17)28-21-19(26)13(4)18(25)16(10-24)27-21/h5-8,11,13,16,18-19,21,24-26H,9-10H2,1-4H3,(H,22,23)/t13-,16+,18-,19+,21-/m0/s1
InChIKeyDDKALAKMNISAEG-UZLUUWLUSA-N
XLogP1.89
TPSA107.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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-[[4-[[2-(oxan-4-yloxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 21097840
(3R,4S,5S,6R)-2-[[4-[[2-[(3-fluorophenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91551061
(2S,3R,4S,5R,6R)-2-[[4-[[4-[3-(1,3-dihydroxypropan-2-ylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098777
(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
(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
benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
CID 151073231
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-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]phenoxy]propanamide
CID 68538969
(2S)-3-methyl-2-[2-[3-methyl-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]ethylcarbamoylamino]butanamide
CID 11757891
N-(1,3-dihydroxypropan-2-yl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide
CID 68947882
1-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-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]phenoxy]propylamino]propan-1-one
CID 68944100

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol (CID 163562835) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol is Cc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C)[C@H]2O)n[nH]c1C(C)C.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol?
The InChIKey is DDKALAKMNISAEG-UZLUUWLUSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-11(2)17-15(9-14-8-6-5-7-12(14)3)20(23-22-17)28-21-19(26)13(4)18(25)16(10-24)27-21/h5-8,11,13,16,18-19,21,24-26H,9-10H2,1-4H3,(H,22,23)/t13-,16+,18-,19+,21-/m0/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol has a molecular weight of 390.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol is sourced from PubChem (CID 163562835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).