About 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one
3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one (PubChem CID 123440963) has the molecular formula C24H30FN5O3
and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one |
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| PubChem CID | 123440963 |
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| Molecular Formula | C24H30FN5O3 |
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| Molecular Weight | 455.53 g/mol |
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| Exact Mass | 455.23 |
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| IUPAC Name | 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one |
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| SMILES | COCCN1CC(NC(O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C(c2cccc(F)c2)C1 |
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| InChI | InChI=1S/C24H30FN5O3/c1-16-22(30(28-23(16)31)19-9-4-3-5-10-19)27-24(32)26-21-15-29(11-12-33-2)14-20(21)17-7-6-8-18(25)13-17/h3-10,13,20-21,24,26-27,32H,11-12,14-15H2,1-2H3,(H,28,31) |
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| InChIKey | NOFWPYWPVFMAHM-UHFFFAOYSA-N |
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| XLogP | 2.00 |
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| TPSA | 94.55 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 455.53 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
The IUPAC name of 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one (CID 123440963) is 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one is COCCN1CC(NC(O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C(c2cccc(F)c2)C1.
What is the InChIKey of 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
The InChIKey is NOFWPYWPVFMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-16-22(30(28-23(16)31)19-9-4-3-5-10-19)27-24(32)26-21-15-29(11-12-33-2)14-20(21)17-7-6-8-18(25)13-17/h3-10,13,20-21,24,26-27,32H,11-12,14-15H2,1-2H3,(H,28,31).
What are the key properties of 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one has a molecular weight of 455.53 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 123440963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).