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

C21H30N2O7 — CID 162657720

IUPAC(2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1nn(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H30N2O7/c1-11(2)28-14-7-5-13(6-8-14)9-15-12(3)22-23(4)20(15)30-21-19(27)18(26)17(25)16(10-24)29-21/h5-8,11,16-19,21,24-27H,9-10H2,1-4H3/t16-,17-,18+,19-,21+/m1/s1
InChIKeyLYKJSNAWYGXTNF-YRIDSSQKSA-N
MW422.48 g/mol
LogP0.29
Rot. Bonds7

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

(2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162657720) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162657720
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1nn(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H30N2O7/c1-11(2)28-14-7-5-13(6-8-14)9-15-12(3)22-23(4)20(15)30-21-19(27)18(26)17(25)16(10-24)29-21/h5-8,11,16-19,21,24-27H,9-10H2,1-4H3/t16-,17-,18+,19-,21+/m1/s1
InChIKeyLYKJSNAWYGXTNF-YRIDSSQKSA-N
XLogP0.29
TPSA126.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162657720) is (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1nn(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LYKJSNAWYGXTNF-YRIDSSQKSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-11(2)28-14-7-5-13(6-8-14)9-15-12(3)22-23(4)20(15)30-21-19(27)18(26)17(25)16(10-24)29-21/h5-8,11,16-19,21,24-27H,9-10H2,1-4H3/t16-,17-,18+,19-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.48 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[1,3-dimethyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162657720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).