About 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile (PubChem CID 158648561) has the molecular formula C25H24ClN5O3
and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile |
|---|
| PubChem CID | 158648561 |
|---|
| Molecular Formula | C25H24ClN5O3 |
|---|
| Molecular Weight | 477.95 g/mol |
|---|
| Exact Mass | 477.16 |
|---|
| IUPAC Name | 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile |
|---|
| SMILES | Cc1c(C(=O)Cc2cnc(N3CCC4(CC3)OCCO4)c(C#N)c2)cnn1-c1ccc(Cl)cc1 |
|---|
| InChI | InChI=1S/C25H24ClN5O3/c1-17-22(16-29-31(17)21-4-2-20(26)3-5-21)23(32)13-18-12-19(14-27)24(28-15-18)30-8-6-25(7-9-30)33-10-11-34-25/h2-5,12,15-16H,6-11,13H2,1H3 |
|---|
| InChIKey | IBGRGZYENTYOPQ-UHFFFAOYSA-N |
|---|
| XLogP | 3.87 |
|---|
| TPSA | 93.27 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 477.95 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile (CID 158648561) is 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile is Cc1c(C(=O)Cc2cnc(N3CCC4(CC3)OCCO4)c(C#N)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
The InChIKey is IBGRGZYENTYOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-17-22(16-29-31(17)21-4-2-20(26)3-5-21)23(32)13-18-12-19(14-27)24(28-15-18)30-8-6-25(7-9-30)33-10-11-34-25/h2-5,12,15-16H,6-11,13H2,1H3.
What are the key properties of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile has a molecular weight of 477.95 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 158648561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).