ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H17F3N4O3 — CID 56792044

IUPACethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2noc(C(C)(C)C)n2)nc1C(F)(F)F
InChIInChI=1S/C14H17F3N4O3/c1-5-23-11(22)8-6-21(19-10(8)14(15,16)17)7-9-18-12(24-20-9)13(2,3)4/h6H,5,7H2,1-4H3
InChIKeyXBESNAJGTWKCRM-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.81
Rot. Bonds4

About ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 56792044) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID56792044
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Nameethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2noc(C(C)(C)C)n2)nc1C(F)(F)F
InChIInChI=1S/C14H17F3N4O3/c1-5-23-11(22)8-6-21(19-10(8)14(15,16)17)7-9-18-12(24-20-9)13(2,3)4/h6H,5,7H2,1-4H3
InChIKeyXBESNAJGTWKCRM-UHFFFAOYSA-N
XLogP2.81
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 75391272
3-Methyl-5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,2,4-oxadiazole
CID 137956006
Tert-butyl 4-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 16034991
Ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 66677832
Ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 121366399
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 47585435
Ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate
CID 56788266
Ethyl 5-(difluoromethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazole-4-carboxylate
CID 72013557
1-(3-Methyl-1,2,4-oxadiazol-5-yl)ethyl 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 72018290
Ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate
CID 75370907
Ethyl 5-(difluoromethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrazole-4-carboxylate
CID 75384626
N-[2-[5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
CID 75391271

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 56792044) is ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2noc(C(C)(C)C)n2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is XBESNAJGTWKCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-5-23-11(22)8-6-21(19-10(8)14(15,16)17)7-9-18-12(24-20-9)13(2,3)4/h6H,5,7H2,1-4H3.
What are the key properties of ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 56792044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).