(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H25FN2O5 — CID 141224159

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1Cc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O5/c1-10(2)13-8-22(19-18(26)17(25)16(24)15(9-23)27-19)21-14(13)7-11-3-5-12(20)6-4-11/h3-6,8,10,15-19,23-26H,7,9H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyCTRWWNVZCAQTKP-UJWQCDCRSA-N
MW380.42 g/mol
LogP0.71
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 141224159) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID141224159
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1Cc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O5/c1-10(2)13-8-22(19-18(26)17(25)16(24)15(9-23)27-19)21-14(13)7-11-3-5-12(20)6-4-11/h3-6,8,10,15-19,23-26H,7,9H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyCTRWWNVZCAQTKP-UJWQCDCRSA-N
XLogP0.71
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 141224159) is (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1Cc1ccc(F)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CTRWWNVZCAQTKP-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H25FN2O5/c1-10(2)13-8-22(19-18(26)17(25)16(24)15(9-23)27-19)21-14(13)7-11-3-5-12(20)6-4-11/h3-6,8,10,15-19,23-26H,7,9H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 380.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 141224159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).