3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid

C28H25N3O4S — CID 10207143

IUPAC3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CCC(=O)O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C28H25N3O4S/c1-19-24(29-28(35-19)21-6-3-2-4-7-21)18-34-23-12-9-20(10-13-23)16-31-17-22(11-14-26(32)33)27(30-31)25-8-5-15-36-25/h2-10,12-13,15,17H,11,14,16,18H2,1H3,(H,32,33)
InChIKeyFPSBVGFMFSDJPX-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.22
Rot. Bonds10

About 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid

3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid (PubChem CID 10207143) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid
PubChem CID10207143
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CCC(=O)O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C28H25N3O4S/c1-19-24(29-28(35-19)21-6-3-2-4-7-21)18-34-23-12-9-20(10-13-23)16-31-17-22(11-14-26(32)33)27(30-31)25-8-5-15-36-25/h2-10,12-13,15,17H,11,14,16,18H2,1H3,(H,32,33)
InChIKeyFPSBVGFMFSDJPX-UHFFFAOYSA-N
XLogP6.22
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid (CID 10207143) is 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid is Cc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CCC(=O)O)c(-c3cccs3)n2)cc1.
What is the InChIKey of 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
The InChIKey is FPSBVGFMFSDJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-19-24(29-28(35-19)21-6-3-2-4-7-21)18-34-23-12-9-20(10-13-23)16-31-17-22(11-14-26(32)33)27(30-31)25-8-5-15-36-25/h2-10,12-13,15,17H,11,14,16,18H2,1H3,(H,32,33).
What are the key properties of 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid has a molecular weight of 499.59 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 10207143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).