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

C25H25N5O4 — CID 25060476

IUPAC4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(C)(C)C(=O)O)c3)no2)cc1C#N
InChIInChI=1S/C25H25N5O4/c1-15(2)33-21-8-6-17(12-18(21)13-26)23-28-22(29-34-23)16-5-7-20-19(11-16)14-27-30(20)10-9-25(3,4)24(31)32/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,31,32)
InChIKeyBEQPSRJKZUTXJR-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.91
Rot. Bonds8

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

4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 25060476) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid
PubChem CID25060476
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(C)(C)C(=O)O)c3)no2)cc1C#N
InChIInChI=1S/C25H25N5O4/c1-15(2)33-21-8-6-17(12-18(21)13-26)23-28-22(29-34-23)16-5-7-20-19(11-16)14-27-30(20)10-9-25(3,4)24(31)32/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,31,32)
InChIKeyBEQPSRJKZUTXJR-UHFFFAOYSA-N
XLogP4.91
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid (CID 25060476) is 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid is CC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(C)(C)C(=O)O)c3)no2)cc1C#N.
What is the InChIKey of 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid?
The InChIKey is BEQPSRJKZUTXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-15(2)33-21-8-6-17(12-18(21)13-26)23-28-22(29-34-23)16-5-7-20-19(11-16)14-27-30(20)10-9-25(3,4)24(31)32/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,31,32).
What are the key properties of 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid?
4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 459.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 25060476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).