About (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476607) has the molecular formula C26H29FN4O4
and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
Molecular Properties
| Compound Name | (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide |
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| PubChem CID | 89476607 |
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| Molecular Formula | C26H29FN4O4 |
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| Molecular Weight | 480.54 g/mol |
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| Exact Mass | 480.22 |
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| IUPAC Name | (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide |
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| SMILES | CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCOC)c2)c1 |
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| InChI | InChI=1S/C26H29FN4O4/c1-3-5-17-6-4-7-18(12-17)22-15-24(29-26(33)19-13-25(32)28-16-19)30-31(22)20-8-9-21(27)23(14-20)35-11-10-34-2/h4,6-9,12,14-15,19H,3,5,10-11,13,16H2,1-2H3,(H,28,32)(H,29,30,33)/t19-/m0/s1 |
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| InChIKey | SRXQTTZLORTOQY-IBGZPJMESA-N |
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| XLogP | 3.73 |
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| TPSA | 94.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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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 | 480.54 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476607) is (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCOC)c2)c1.
What is the InChIKey of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SRXQTTZLORTOQY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-3-5-17-6-4-7-18(12-17)22-15-24(29-26(33)19-13-25(32)28-16-19)30-31(22)20-8-9-21(27)23(14-20)35-11-10-34-2/h4,6-9,12,14-15,19H,3,5,10-11,13,16H2,1-2H3,(H,28,32)(H,29,30,33)/t19-/m0/s1.
What are the key properties of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).