About 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide (PubChem CID 169271333) has the molecular formula C29H28F3N7O3
and a molecular weight of 579.58 g/mol. Its IUPAC name is 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide |
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| PubChem CID | 169271333 |
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| Molecular Formula | C29H28F3N7O3 |
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| Molecular Weight | 579.58 g/mol |
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| Exact Mass | 579.22 |
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| IUPAC Name | 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide |
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| SMILES | CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)nn1 |
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| InChI | InChI=1S/C29H28F3N7O3/c1-2-8-33-27(41)25-6-7-26(36-35-25)37-9-11-38(12-10-37)28(42)20-13-22(29(30,31)32)16-23(14-20)39-18-21(17-34-39)19-4-3-5-24(40)15-19/h3-7,13-18,40H,2,8-12H2,1H3,(H,33,41) |
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| InChIKey | JROKKLBIOZPXLY-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.58 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
The IUPAC name of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide (CID 169271333) is 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide is CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
The InChIKey is JROKKLBIOZPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-2-8-33-27(41)25-6-7-26(36-35-25)37-9-11-38(12-10-37)28(42)20-13-22(29(30,31)32)16-23(14-20)39-18-21(17-34-39)19-4-3-5-24(40)15-19/h3-7,13-18,40H,2,8-12H2,1H3,(H,33,41).
What are the key properties of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide is sourced from PubChem (CID 169271333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).