methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate

C26H25FN4O4 — CID 59504679

IUPACmethyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(C5(F)CCOCC5)cc4)no3)cc2C)c1
InChIInChI=1S/C26H25FN4O4/c1-17-14-22(29-31(17)16-18-4-3-5-20(15-18)25(32)33-2)24-28-23(30-35-24)19-6-8-21(9-7-19)26(27)10-12-34-13-11-26/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyMUWWQJIHDIPWTQ-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.72
Rot. Bonds6

About methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate

methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate (PubChem CID 59504679) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
PubChem CID59504679
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Namemethyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(C5(F)CCOCC5)cc4)no3)cc2C)c1
InChIInChI=1S/C26H25FN4O4/c1-17-14-22(29-31(17)16-18-4-3-5-20(15-18)25(32)33-2)24-28-23(30-35-24)19-6-8-21(9-7-19)26(27)10-12-34-13-11-26/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyMUWWQJIHDIPWTQ-UHFFFAOYSA-N
XLogP4.72
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate (CID 59504679) is methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(C5(F)CCOCC5)cc4)no3)cc2C)c1.
What is the InChIKey of methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
The InChIKey is MUWWQJIHDIPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-17-14-22(29-31(17)16-18-4-3-5-20(15-18)25(32)33-2)24-28-23(30-35-24)19-6-8-21(9-7-19)26(27)10-12-34-13-11-26/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate has a molecular weight of 476.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 59504679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).