About (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one (PubChem CID 143349003) has the molecular formula C24H23N3O5
and a molecular weight of 433.46 g/mol. Its IUPAC name is (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one.
Molecular Properties
| Compound Name | (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one |
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| PubChem CID | 143349003 |
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| Molecular Formula | C24H23N3O5 |
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| Molecular Weight | 433.46 g/mol |
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| Exact Mass | 433.16 |
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| IUPAC Name | (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one |
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| SMILES | CC1=NN(c2cccc(C(=O)N3CCOCC3)c2)C(=O)/C1=C\c1ccc2c(c1)OCCO2 |
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| InChI | InChI=1S/C24H23N3O5/c1-16-20(13-17-5-6-21-22(14-17)32-12-11-31-21)24(29)27(25-16)19-4-2-3-18(15-19)23(28)26-7-9-30-10-8-26/h2-6,13-15H,7-12H2,1H3/b20-13- |
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| InChIKey | YRKGJNDXQBDEFR-MOSHPQCFSA-N |
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| XLogP | 2.74 |
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| TPSA | 80.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 433.46 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
The IUPAC name of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one (CID 143349003) is (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one.
What is the SMILES notation for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
The canonical SMILES for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one is CC1=NN(c2cccc(C(=O)N3CCOCC3)c2)C(=O)/C1=C\c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
The InChIKey is YRKGJNDXQBDEFR-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16-20(13-17-5-6-21-22(14-17)32-12-11-31-21)24(29)27(25-16)19-4-2-3-18(15-19)23(28)26-7-9-30-10-8-26/h2-6,13-15H,7-12H2,1H3/b20-13-.
What are the key properties of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one has a molecular weight of 433.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 143349003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).