About 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417719) has the molecular formula C31H27FN8S
and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.
Molecular Properties
| Compound Name | 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea |
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| PubChem CID | 6417719 |
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| Molecular Formula | C31H27FN8S |
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| Molecular Weight | 562.68 g/mol |
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| Exact Mass | 562.21 |
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| IUPAC Name | 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea |
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| SMILES | CC(C)(Cc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)n1nc(-c2ccc(F)cc2)c(C#N)c1N |
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| InChI | InChI=1S/C31H27FN8S/c1-31(2,40-29(34)24(19-33)28(39-40)21-12-14-23(32)15-13-21)18-22-10-6-7-11-25(22)35-30(41)36-27-17-16-26(37-38-27)20-8-4-3-5-9-20/h3-17H,18,34H2,1-2H3,(H2,35,36,38,41) |
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| InChIKey | QOVTZLMDCSXLDG-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 117.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.68 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The IUPAC name of 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417719) is 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.
What is the SMILES notation for 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The canonical SMILES for 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is CC(C)(Cc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)n1nc(-c2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The InChIKey is QOVTZLMDCSXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8S/c1-31(2,40-29(34)24(19-33)28(39-40)21-12-14-23(32)15-13-21)18-22-10-6-7-11-25(22)35-30(41)36-27-17-16-26(37-38-27)20-8-4-3-5-9-20/h3-17H,18,34H2,1-2H3,(H2,35,36,38,41).
What are the key properties of 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 562.68 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-amino-4-cyano-3-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).