2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol

C13H17F3N4O2 — CID 99819883

IUPAC2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESCC(C)(C)c1noc(Cn2cc(CCO)c(C(F)(F)F)n2)n1
InChIInChI=1S/C13H17F3N4O2/c1-12(2,3)11-17-9(22-19-11)7-20-6-8(4-5-21)10(18-20)13(14,15)16/h6,21H,4-5,7H2,1-3H3
InChIKeyKUEYWNKKHHQRAL-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.17
Rot. Bonds4

About 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol

2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol (PubChem CID 99819883) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
PubChem CID99819883
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESCC(C)(C)c1noc(Cn2cc(CCO)c(C(F)(F)F)n2)n1
InChIInChI=1S/C13H17F3N4O2/c1-12(2,3)11-17-9(22-19-11)7-20-6-8(4-5-21)10(18-20)13(14,15)16/h6,21H,4-5,7H2,1-3H3
InChIKeyKUEYWNKKHHQRAL-UHFFFAOYSA-N
XLogP2.17
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol (CID 99819883) is 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol is CC(C)(C)c1noc(Cn2cc(CCO)c(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The InChIKey is KUEYWNKKHHQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-12(2,3)11-17-9(22-19-11)7-20-6-8(4-5-21)10(18-20)13(14,15)16/h6,21H,4-5,7H2,1-3H3.
What are the key properties of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol has a molecular weight of 318.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol is sourced from PubChem (CID 99819883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).