About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone (PubChem CID 68655463) has the molecular formula C34H41ClN4O3S2
and a molecular weight of 653.31 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone.
Molecular Properties
| Compound Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone |
|---|
| PubChem CID | 68655463 |
|---|
| Molecular Formula | C34H41ClN4O3S2 |
|---|
| Molecular Weight | 653.31 g/mol |
|---|
| Exact Mass | 652.23 |
|---|
| IUPAC Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone |
|---|
| SMILES | CCCN(CCC)CCN1CCC(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1 |
|---|
| InChI | InChI=1S/C34H41ClN4O3S2/c1-4-17-37(18-5-2)21-22-38-19-15-25(16-20-38)34(40)29-24-31(39(36-29)30-12-7-6-11-28(30)35)33-14-13-32(43-33)26-9-8-10-27(23-26)44(3,41)42/h6-14,23-25H,4-5,15-22H2,1-3H3 |
|---|
| InChIKey | KRVAKQZEEHWZRI-UHFFFAOYSA-N |
|---|
| XLogP | 7.34 |
|---|
| TPSA | 75.51 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 653.31 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone 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 [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone (CID 68655463) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone is CCCN(CCC)CCN1CCC(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?
The InChIKey is KRVAKQZEEHWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O3S2/c1-4-17-37(18-5-2)21-22-38-19-15-25(16-20-38)34(40)29-24-31(39(36-29)30-12-7-6-11-28(30)35)33-14-13-32(43-33)26-9-8-10-27(23-26)44(3,41)42/h6-14,23-25H,4-5,15-22H2,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone has a molecular weight of 653.31 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 68655463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).