4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

C14H19F3N6O2 — CID 167762960

IUPAC4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESCN(C)C[C@@H]1CC[C@H](c2nc(-c3cn(CC(F)(F)F)nc3N)no2)O1
InChIInChI=1S/C14H19F3N6O2/c1-22(2)5-8-3-4-10(24-8)13-19-12(21-25-13)9-6-23(20-11(9)18)7-14(15,16)17/h6,8,10H,3-5,7H2,1-2H3,(H2,18,20)/t8-,10+/m0/s1
InChIKeyXTMOYTHRNBRYBX-WCBMZHEXSA-N
MW360.34 g/mol
LogP1.86
Rot. Bonds5

About 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 167762960) has the molecular formula C14H19F3N6O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound Name4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID167762960
Molecular FormulaC14H19F3N6O2
Molecular Weight360.34 g/mol
Exact Mass360.15
IUPAC Name4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESCN(C)C[C@@H]1CC[C@H](c2nc(-c3cn(CC(F)(F)F)nc3N)no2)O1
InChIInChI=1S/C14H19F3N6O2/c1-22(2)5-8-3-4-10(24-8)13-19-12(21-25-13)9-6-23(20-11(9)18)7-14(15,16)17/h6,8,10H,3-5,7H2,1-2H3,(H2,18,20)/t8-,10+/m0/s1
InChIKeyXTMOYTHRNBRYBX-WCBMZHEXSA-N
XLogP1.86
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 167762960) is 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is CN(C)C[C@@H]1CC[C@H](c2nc(-c3cn(CC(F)(F)F)nc3N)no2)O1.
What is the InChIKey of 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is XTMOYTHRNBRYBX-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H19F3N6O2/c1-22(2)5-8-3-4-10(24-8)13-19-12(21-25-13)9-6-23(20-11(9)18)7-14(15,16)17/h6,8,10H,3-5,7H2,1-2H3,(H2,18,20)/t8-,10+/m0/s1.
What are the key properties of 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 360.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 167762960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).