About 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea
1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea (PubChem CID 155807917) has the molecular formula C30H26Cl2N6O2
and a molecular weight of 573.48 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea.
Molecular Properties
| Compound Name | 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea |
|---|
| PubChem CID | 155807917 |
|---|
| Molecular Formula | C30H26Cl2N6O2 |
|---|
| Molecular Weight | 573.48 g/mol |
|---|
| Exact Mass | 572.15 |
|---|
| IUPAC Name | 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea |
|---|
| SMILES | COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c1 |
|---|
| InChI | InChI=1S/C30H26Cl2N6O2/c1-40-24-9-5-6-21(16-24)29-25(19-38(37-29)23-7-3-2-4-8-23)20-12-13-33-28(17-20)34-14-15-35-30(39)36-22-10-11-26(31)27(32)18-22/h2-13,16-19H,14-15H2,1H3,(H,33,34)(H2,35,36,39) |
|---|
| InChIKey | WVDKFCADSDXQEK-UHFFFAOYSA-N |
|---|
| XLogP | 7.15 |
|---|
| TPSA | 93.10 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 573.48 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea 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-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea (CID 155807917) is 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea?
The InChIKey is WVDKFCADSDXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O2/c1-40-24-9-5-6-21(16-24)29-25(19-38(37-29)23-7-3-2-4-8-23)20-12-13-33-28(17-20)34-14-15-35-30(39)36-22-10-11-26(31)27(32)18-22/h2-13,16-19H,14-15H2,1H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea?
1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea has a molecular weight of 573.48 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea is sourced from PubChem (CID 155807917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).