1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H31N5O4 — CID 66795236

IUPAC1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C25H31N5O4/c1-33-12-11-22-21(13-26-30(22)20-5-3-2-4-6-20)24-27-23(28-34-24)18-9-7-17(8-10-18)14-29-15-19(16-29)25(31)32/h7-10,13,19-20H,2-6,11-12,14-16H2,1H3,(H,31,32)
InChIKeyGAGAGYLMQNAXRZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.81
Rot. Bonds9

About 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 66795236) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID66795236
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C25H31N5O4/c1-33-12-11-22-21(13-26-30(22)20-5-3-2-4-6-20)24-27-23(28-34-24)18-9-7-17(8-10-18)14-29-15-19(16-29)25(31)32/h7-10,13,19-20H,2-6,11-12,14-16H2,1H3,(H,31,32)
InChIKeyGAGAGYLMQNAXRZ-UHFFFAOYSA-N
XLogP3.81
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 66795236) is 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is COCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cnn1C1CCCCC1.
What is the InChIKey of 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GAGAGYLMQNAXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-33-12-11-22-21(13-26-30(22)20-5-3-2-4-6-20)24-27-23(28-34-24)18-9-7-17(8-10-18)14-29-15-19(16-29)25(31)32/h7-10,13,19-20H,2-6,11-12,14-16H2,1H3,(H,31,32).
What are the key properties of 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-cyclohexyl-5-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66795236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).