5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole

C13H17F3N4O2 — CID 99851964

IUPAC5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1noc([C@@H](C)c2c(C)nn(CC(F)(F)F)c2C)n1
InChIInChI=1S/C13H17F3N4O2/c1-7(12-17-10(5-21-4)19-22-12)11-8(2)18-20(9(11)3)6-13(14,15)16/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyJRKCGSPGBDVACC-ZETCQYMHSA-N
MW318.30 g/mol
LogP2.74
Rot. Bonds5

About 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole

5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 99851964) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID99851964
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1noc([C@@H](C)c2c(C)nn(CC(F)(F)F)c2C)n1
InChIInChI=1S/C13H17F3N4O2/c1-7(12-17-10(5-21-4)19-22-12)11-8(2)18-20(9(11)3)6-13(14,15)16/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyJRKCGSPGBDVACC-ZETCQYMHSA-N
XLogP2.74
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole (CID 99851964) is 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole is COCc1noc([C@@H](C)c2c(C)nn(CC(F)(F)F)c2C)n1.
What is the InChIKey of 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is JRKCGSPGBDVACC-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-7(12-17-10(5-21-4)19-22-12)11-8(2)18-20(9(11)3)6-13(14,15)16/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 318.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 99851964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).