About (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone (PubChem CID 54670464) has the molecular formula C24H22F3N3O3
and a molecular weight of 457.45 g/mol. Its IUPAC name is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone.
Molecular Properties
| Compound Name | (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone |
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| PubChem CID | 54670464 |
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| Molecular Formula | C24H22F3N3O3 |
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| Molecular Weight | 457.45 g/mol |
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| Exact Mass | 457.16 |
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| IUPAC Name | (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone |
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| SMILES | Cc1cc(OC(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C |
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| InChI | InChI=1S/C24H22F3N3O3/c1-15-13-16(32-24(25,26)27)7-8-17(15)22(31)30-11-9-23(10-12-30)19-14-28-29(2)21(19)18-5-3-4-6-20(18)33-23/h3-8,13-14H,9-12H2,1-2H3 |
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| InChIKey | VGUUHUZNJOFMMK-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 56.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 457.45 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone (CID 54670464) is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone is Cc1cc(OC(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.
What is the InChIKey of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is VGUUHUZNJOFMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-15-13-16(32-24(25,26)27)7-8-17(15)22(31)30-11-9-23(10-12-30)19-14-28-29(2)21(19)18-5-3-4-6-20(18)33-23/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 457.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 54670464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).