3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid

C23H23ClN4O4 — CID 25060205

IUPAC3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CC(C)(C)C(=O)O)c3)no2)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-13(2)31-19-8-6-15(10-17(19)24)21-26-20(27-32-21)14-5-7-18-16(9-14)11-25-28(18)12-23(3,4)22(29)30/h5-11,13H,12H2,1-4H3,(H,29,30)
InChIKeyHSFSKGDBDMOULY-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.30
Rot. Bonds7

About 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid

3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 25060205) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID25060205
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CC(C)(C)C(=O)O)c3)no2)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-13(2)31-19-8-6-15(10-17(19)24)21-26-20(27-32-21)14-5-7-18-16(9-14)11-25-28(18)12-23(3,4)22(29)30/h5-11,13H,12H2,1-4H3,(H,29,30)
InChIKeyHSFSKGDBDMOULY-UHFFFAOYSA-N
XLogP5.30
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid (CID 25060205) is 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CC(C)(C)C(=O)O)c3)no2)cc1Cl.
What is the InChIKey of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is HSFSKGDBDMOULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-13(2)31-19-8-6-15(10-17(19)24)21-26-20(27-32-21)14-5-7-18-16(9-14)11-25-28(18)12-23(3,4)22(29)30/h5-11,13H,12H2,1-4H3,(H,29,30).
What are the key properties of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid?
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 454.91 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 25060205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).