(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol

C18H24FN3O2 — CID 133131035

IUPAC(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol
SMILESCCN(Cc1cc(F)ccc1-n1nc(C)cc1C)[C@@H]1COC[C@H]1O
InChIInChI=1S/C18H24FN3O2/c1-4-21(17-10-24-11-18(17)23)9-14-8-15(19)5-6-16(14)22-13(3)7-12(2)20-22/h5-8,17-18,23H,4,9-11H2,1-3H3/t17-,18-/m1/s1
InChIKeyKPOLNQHNTZRIAS-QZTJIDSGSA-N
MW333.41 g/mol
LogP2.21
Rot. Bonds5

About (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol

(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol (PubChem CID 133131035) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol
PubChem CID133131035
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol
SMILESCCN(Cc1cc(F)ccc1-n1nc(C)cc1C)[C@@H]1COC[C@H]1O
InChIInChI=1S/C18H24FN3O2/c1-4-21(17-10-24-11-18(17)23)9-14-8-15(19)5-6-16(14)22-13(3)7-12(2)20-22/h5-8,17-18,23H,4,9-11H2,1-3H3/t17-,18-/m1/s1
InChIKeyKPOLNQHNTZRIAS-QZTJIDSGSA-N
XLogP2.21
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol (CID 133131035) is (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol is CCN(Cc1cc(F)ccc1-n1nc(C)cc1C)[C@@H]1COC[C@H]1O.
What is the InChIKey of (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol?
The InChIKey is KPOLNQHNTZRIAS-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-4-21(17-10-24-11-18(17)23)9-14-8-15(19)5-6-16(14)22-13(3)7-12(2)20-22/h5-8,17-18,23H,4,9-11H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol?
(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol has a molecular weight of 333.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol is sourced from PubChem (CID 133131035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).