(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

C26H31FN2O7 — CID 91551061

About (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

(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 (PubChem CID 91551061) has the molecular formula C26H31FN2O7 and a molecular weight of 502.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 91551061
• Molecular Formula: C26H31FN2O7
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.21
• IUPAC Name: (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
• SMILES: CC(C)c1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1cccc(F)c1
• InChI: InChI=1S/C26H31FN2O7/c1-14(2)21-18(25(29-28-21)36-26-24(33)23(32)22(31)20(12-30)35-26)11-16-7-3-4-9-19(16)34-13-15-6-5-8-17(27)10-15/h3-10,14,20,22-24,26,30-33H,11-13H2,1-2H3,(H,28,29)/t20-,22-,23+,24-,26?/m1/s1
• InChIKey: BEBMRBAUZOTHLO-YDAXQGKVSA-N
• XLogP: 2.02
• TPSA: 137.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)c1[nH]nc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1cccc(F)c1.

What is the InChIKey of (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?

The InChIKey is BEBMRBAUZOTHLO-YDAXQGKVSA-N. The full InChI is InChI=1S/C26H31FN2O7/c1-14(2)21-18(25(29-28-21)36-26-24(33)23(32)22(31)20(12-30)35-26)11-16-7-3-4-9-19(16)34-13-15-6-5-8-17(27)10-15/h3-10,14,20,22-24,26,30-33H,11-13H2,1-2H3,(H,28,29)/t20-,22-,23+,24-,26?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 502.54 g/mol, XLogP of 2.02, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 91551061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).