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

C18H24N2O5 — CID 66625093

IUPAC(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cnn(C3OC(CO)[C@@H](O)C(O)[C@H]3O)c2)cc1
InChIInChI=1S/C18H24N2O5/c1-2-11-3-5-12(6-4-11)7-13-8-19-20(9-13)18-17(24)16(23)15(22)14(10-21)25-18/h3-6,8-9,14-18,21-24H,2,7,10H2,1H3/t14?,15-,16?,17-,18?/m1/s1
InChIKeyNRZGGLCWWTUGJQ-PASYZDRLSA-N
MW348.40 g/mol
LogP0.01
Rot. Bonds5

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

(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66625093) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66625093
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cnn(C3OC(CO)[C@@H](O)C(O)[C@H]3O)c2)cc1
InChIInChI=1S/C18H24N2O5/c1-2-11-3-5-12(6-4-11)7-13-8-19-20(9-13)18-17(24)16(23)15(22)14(10-21)25-18/h3-6,8-9,14-18,21-24H,2,7,10H2,1H3/t14?,15-,16?,17-,18?/m1/s1
InChIKeyNRZGGLCWWTUGJQ-PASYZDRLSA-N
XLogP0.01
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814808
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxamide
CID 59330607
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740359
(2S,3R,4R,5S)-2-[6-[(4-ethylphenyl)methyl]pyrazin-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057705
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814807
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66625093) is (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cnn(C3OC(CO)[C@@H](O)C(O)[C@H]3O)c2)cc1.
What is the InChIKey of (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NRZGGLCWWTUGJQ-PASYZDRLSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-11-3-5-12(6-4-11)7-13-8-19-20(9-13)18-17(24)16(23)15(22)14(10-21)25-18/h3-6,8-9,14-18,21-24H,2,7,10H2,1H3/t14?,15-,16?,17-,18?/m1/s1.
What are the key properties of (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 348.40 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66625093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).