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

C24H30N4O5 — CID 66795700

IUPAC4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(COCCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C24H30N4O5/c1-31-16-21-20(14-25-28(21)19-6-3-2-4-7-19)24-26-23(27-33-24)18-11-9-17(10-12-18)15-32-13-5-8-22(29)30/h9-12,14,19H,2-8,13,15-16H2,1H3,(H,29,30)
InChIKeyRZFVBYDSTWFMIS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.63
Rot. Bonds11

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

4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid (PubChem CID 66795700) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid
PubChem CID66795700
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(COCCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C24H30N4O5/c1-31-16-21-20(14-25-28(21)19-6-3-2-4-7-19)24-26-23(27-33-24)18-11-9-17(10-12-18)15-32-13-5-8-22(29)30/h9-12,14,19H,2-8,13,15-16H2,1H3,(H,29,30)
InChIKeyRZFVBYDSTWFMIS-UHFFFAOYSA-N
XLogP4.63
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.63
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]phenyl]methoxy]butanoic acid?
The IUPAC name of 4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid (CID 66795700) is 4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid.
What is the SMILES notation for 4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid?
The canonical SMILES for 4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid is COCc1c(-c2nc(-c3ccc(COCCCC(=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]phenyl]methoxy]butanoic acid?
The InChIKey is RZFVBYDSTWFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-31-16-21-20(14-25-28(21)19-6-3-2-4-7-19)24-26-23(27-33-24)18-11-9-17(10-12-18)15-32-13-5-8-22(29)30/h9-12,14,19H,2-8,13,15-16H2,1H3,(H,29,30).
What are the key properties of 4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid?
4-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]butanoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.63, 11 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]phenyl]methoxy]butanoic acid is sourced from PubChem (CID 66795700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).