About [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone (PubChem CID 54582869) has the molecular formula C30H28N4O2S
and a molecular weight of 508.65 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone.
Molecular Properties
| Compound Name | [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone |
|---|
| PubChem CID | 54582869 |
|---|
| Molecular Formula | C30H28N4O2S |
|---|
| Molecular Weight | 508.65 g/mol |
|---|
| Exact Mass | 508.19 |
|---|
| IUPAC Name | [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone |
|---|
| SMILES | O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O |
|---|
| InChI | InChI=1S/C30H28N4O2S/c35-27-11-2-1-10-24(27)26-18-25(23-9-6-14-31-19-23)32-34(26)30(36)29-13-12-28(37-29)22-8-5-7-21(17-22)20-33-15-3-4-16-33/h1-2,5-14,17,19,26,35H,3-4,15-16,18,20H2 |
|---|
| InChIKey | MODIKXRYJSEPRD-UHFFFAOYSA-N |
|---|
| XLogP | 6.10 |
|---|
| TPSA | 69.03 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 508.65 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
|---|
Analyze [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-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 [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone (CID 54582869) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone is O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
The InChIKey is MODIKXRYJSEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c35-27-11-2-1-10-24(27)26-18-25(23-9-6-14-31-19-23)32-34(26)30(36)29-13-12-28(37-29)22-8-5-7-21(17-22)20-33-15-3-4-16-33/h1-2,5-14,17,19,26,35H,3-4,15-16,18,20H2.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone has a molecular weight of 508.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 54582869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).