methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate

C18H16F3N5O4 — CID 155272379

IUPACmethyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1
InChIInChI=1S/C18H16F3N5O4/c1-9(22-15(27)12-8-13(18(19,20)21)24-26(12)2)16-23-14(25-30-16)10-5-4-6-11(7-10)17(28)29-3/h4-9H,1-3H3,(H,22,27)
InChIKeyGUZDAKOHPMDYFP-UHFFFAOYSA-N
MW423.35 g/mol
LogP2.77
Rot. Bonds5

About methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 155272379) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID155272379
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Namemethyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1
InChIInChI=1S/C18H16F3N5O4/c1-9(22-15(27)12-8-13(18(19,20)21)24-26(12)2)16-23-14(25-30-16)10-5-4-6-11(7-10)17(28)29-3/h4-9H,1-3H3,(H,22,27)
InChIKeyGUZDAKOHPMDYFP-UHFFFAOYSA-N
XLogP2.77
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 155272379) is methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1cccc(-c2noc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1.
What is the InChIKey of methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is GUZDAKOHPMDYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4/c1-9(22-15(27)12-8-13(18(19,20)21)24-26(12)2)16-23-14(25-30-16)10-5-4-6-11(7-10)17(28)29-3/h4-9H,1-3H3,(H,22,27).
What are the key properties of methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 423.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 155272379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).