About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide (PubChem CID 161117287) has the molecular formula C28H32N6O2
and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide.
Molecular Properties
| Compound Name | N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide |
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| PubChem CID | 161117287 |
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| Molecular Formula | C28H32N6O2 |
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| Molecular Weight | 484.60 g/mol |
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| Exact Mass | 484.26 |
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| IUPAC Name | N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide |
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| SMILES | CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2cncc(CC(=O)/C=C/CN3CCCC3)n2)c1 |
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| InChI | InChI=1S/C28H32N6O2/c1-19(28(36)31-27-16-25(32-33-27)20-9-10-20)21-6-4-7-22(14-21)26-18-29-17-23(30-26)15-24(35)8-5-13-34-11-2-3-12-34/h4-8,14,16-20H,2-3,9-13,15H2,1H3,(H2,31,32,33,36)/b8-5+ |
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| InChIKey | KAWPVYXRNCKXNI-VMPITWQZSA-N |
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| XLogP | 4.25 |
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| TPSA | 103.87 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 | 36 |
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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 | 484.60 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide (CID 161117287) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2cncc(CC(=O)/C=C/CN3CCCC3)n2)c1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide?
The InChIKey is KAWPVYXRNCKXNI-VMPITWQZSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19(28(36)31-27-16-25(32-33-27)20-9-10-20)21-6-4-7-22(14-21)26-18-29-17-23(30-26)15-24(35)8-5-13-34-11-2-3-12-34/h4-8,14,16-20H,2-3,9-13,15H2,1H3,(H2,31,32,33,36)/b8-5+.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide has a molecular weight of 484.60 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[(E)-2-oxo-5-pyrrolidin-1-ylpent-3-enyl]pyrazin-2-yl]phenyl]propanamide is sourced from PubChem (CID 161117287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).