4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid

C23H28N4O5 — CID 66803560

IUPAC4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1c(-c2nc(-c3cccc(OCCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-8-3-2-4-9-17)23-25-22(26-32-23)16-7-5-10-18(13-16)31-12-6-11-21(28)29/h5,7,10,13-14,17H,2-4,6,8-9,11-12,15H2,1H3,(H,28,29)
InChIKeyGJLPJDSOVGQAOY-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.50
Rot. Bonds10

About 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid

4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid (PubChem CID 66803560) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
PubChem CID66803560
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1c(-c2nc(-c3cccc(OCCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-8-3-2-4-9-17)23-25-22(26-32-23)16-7-5-10-18(13-16)31-12-6-11-21(28)29/h5,7,10,13-14,17H,2-4,6,8-9,11-12,15H2,1H3,(H,28,29)
InChIKeyGJLPJDSOVGQAOY-UHFFFAOYSA-N
XLogP4.50
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid (CID 66803560) is 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid is COCc1c(-c2nc(-c3cccc(OCCCC(=O)O)c3)no2)cnn1C1CCCCC1.
What is the InChIKey of 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The InChIKey is GJLPJDSOVGQAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-8-3-2-4-9-17)23-25-22(26-32-23)16-7-5-10-18(13-16)31-12-6-11-21(28)29/h5,7,10,13-14,17H,2-4,6,8-9,11-12,15H2,1H3,(H,28,29).
What are the key properties of 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 66803560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).