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

C23H28N4O5 — CID 66795582

IUPAC4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(OCCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-6-3-2-4-7-17)23-25-22(26-32-23)16-9-11-18(12-10-16)31-13-5-8-21(28)29/h9-12,14,17H,2-8,13,15H2,1H3,(H,28,29)
InChIKeyZKYIDEYLJNPRAU-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.50
Rot. Bonds10

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

4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid (PubChem CID 66795582) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
PubChem CID66795582
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(OCCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-6-3-2-4-7-17)23-25-22(26-32-23)16-9-11-18(12-10-16)31-13-5-8-21(28)29/h9-12,14,17H,2-8,13,15H2,1H3,(H,28,29)
InChIKeyZKYIDEYLJNPRAU-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-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid (CID 66795582) is 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid is COCc1c(-c2nc(-c3ccc(OCCCC(=O)O)cc3)no2)cnn1C1CCCCC1.
What is the InChIKey of 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The InChIKey is ZKYIDEYLJNPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-6-3-2-4-7-17)23-25-22(26-32-23)16-9-11-18(12-10-16)31-13-5-8-21(28)29/h9-12,14,17H,2-8,13,15H2,1H3,(H,28,29).
What are the key properties of 4-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
4-[4-[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-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 66795582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).