methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

C29H26N4O4 — CID 23025023

IUPACmethyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2ccc(OCc3noc(-c4ccccc4)n3)cc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O4/c1-35-27(34)17-14-24-19-33(31-28(24)22-8-4-2-5-9-22)18-21-12-15-25(16-13-21)36-20-26-30-29(37-32-26)23-10-6-3-7-11-23/h2-13,15-16,19H,14,17-18,20H2,1H3
InChIKeyMMIIJHOTYLNEOD-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.33
Rot. Bonds10

About methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 23025023) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
PubChem CID23025023
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Namemethyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2ccc(OCc3noc(-c4ccccc4)n3)cc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O4/c1-35-27(34)17-14-24-19-33(31-28(24)22-8-4-2-5-9-22)18-21-12-15-25(16-13-21)36-20-26-30-29(37-32-26)23-10-6-3-7-11-23/h2-13,15-16,19H,14,17-18,20H2,1H3
InChIKeyMMIIJHOTYLNEOD-UHFFFAOYSA-N
XLogP5.33
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (CID 23025023) is methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is COC(=O)CCc1cn(Cc2ccc(OCc3noc(-c4ccccc4)n3)cc2)nc1-c1ccccc1.
What is the InChIKey of methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The InChIKey is MMIIJHOTYLNEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-35-27(34)17-14-24-19-33(31-28(24)22-8-4-2-5-9-22)18-21-12-15-25(16-13-21)36-20-26-30-29(37-32-26)23-10-6-3-7-11-23/h2-13,15-16,19H,14,17-18,20H2,1H3.
What are the key properties of methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 494.55 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-phenyl-1-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 23025023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).