About 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one (PubChem CID 168887398) has the molecular formula C25H22F4N6O2
and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one.
Molecular Properties
| Compound Name | 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one |
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| PubChem CID | 168887398 |
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| Molecular Formula | C25H22F4N6O2 |
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| Molecular Weight | 514.48 g/mol |
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| Exact Mass | 514.17 |
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| IUPAC Name | 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one |
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| SMILES | Cn1ncc2c(-c3ccc(C(F)(F)F)cc3F)nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc2c1=O |
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| InChI | InChI=1S/C25H22F4N6O2/c1-34-24(36)22-18(11-30-34)21(17-5-2-15(9-19(17)26)25(27,28)29)32-23(33-22)13-6-7-37-20(8-13)14-10-31-35(12-14)16-3-4-16/h2,5,9-13,16,20H,3-4,6-8H2,1H3 |
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| InChIKey | RHPQLWORZFVSSS-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 87.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 514.48 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one (CID 168887398) is 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one is Cn1ncc2c(-c3ccc(C(F)(F)F)cc3F)nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc2c1=O.
What is the InChIKey of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The InChIKey is RHPQLWORZFVSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2/c1-34-24(36)22-18(11-30-34)21(17-5-2-15(9-19(17)26)25(27,28)29)32-23(33-22)13-6-7-37-20(8-13)14-10-31-35(12-14)16-3-4-16/h2,5,9-13,16,20H,3-4,6-8H2,1H3.
What are the key properties of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one has a molecular weight of 514.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 168887398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).