About 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole
1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole (PubChem CID 69120169) has the molecular formula C33H32ClN3O3S2
and a molecular weight of 618.22 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole.
Molecular Properties
| Compound Name | 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole |
|---|
| PubChem CID | 69120169 |
|---|
| Molecular Formula | C33H32ClN3O3S2 |
|---|
| Molecular Weight | 618.22 g/mol |
|---|
| Exact Mass | 617.16 |
|---|
| IUPAC Name | 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole |
|---|
| SMILES | COc1cccc(C2CCCN2Cc2cc(Cc3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1 |
|---|
| InChI | InChI=1S/C33H32ClN3O3S2/c1-40-27-10-5-8-23(18-27)31-14-7-17-36(31)22-25-20-26(37(35-25)32-13-4-3-12-30(32)34)21-28-15-16-33(41-28)24-9-6-11-29(19-24)42(2,38)39/h3-6,8-13,15-16,18-20,31H,7,14,17,21-22H2,1-2H3 |
|---|
| InChIKey | ONUHLELNJYPCIL-UHFFFAOYSA-N |
|---|
| XLogP | 7.59 |
|---|
| TPSA | 64.43 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 618.22 |
| LogP ≤ 5 | 7.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole 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)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole (CID 69120169) is 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole is COc1cccc(C2CCCN2Cc2cc(Cc3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
The InChIKey is ONUHLELNJYPCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3S2/c1-40-27-10-5-8-23(18-27)31-14-7-17-36(31)22-25-20-26(37(35-25)32-13-4-3-12-30(32)34)21-28-15-16-33(41-28)24-9-6-11-29(19-24)42(2,38)39/h3-6,8-13,15-16,18-20,31H,7,14,17,21-22H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole has a molecular weight of 618.22 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole is sourced from PubChem (CID 69120169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).