About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 4660152) has the molecular formula C27H33ClFN5O3
and a molecular weight of 530.04 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
Molecular Properties
| Compound Name | N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide |
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| PubChem CID | 4660152 |
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| Molecular Formula | C27H33ClFN5O3 |
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| Molecular Weight | 530.04 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide |
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| SMILES | COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(F)c(Cl)c1 |
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| InChI | InChI=1S/C27H33ClFN5O3/c1-18-8-6-9-20(14-18)34-24(16-23(32-34)27(2,3)4)31-25(35)17-33(12-7-13-37-5)26(36)30-19-10-11-22(29)21(28)15-19/h6,8-11,14-16H,7,12-13,17H2,1-5H3,(H,30,36)(H,31,35) |
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| InChIKey | KSHYLWXHMSNMTP-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.04 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 4660152) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is KSHYLWXHMSNMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-18-8-6-9-20(14-18)34-24(16-23(32-34)27(2,3)4)31-25(35)17-33(12-7-13-37-5)26(36)30-19-10-11-22(29)21(28)15-19/h6,8-11,14-16H,7,12-13,17H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 530.04 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 4660152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).