About methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate (PubChem CID 6128939) has the molecular formula C23H22N4O3S
and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate |
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| PubChem CID | 6128939 |
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| Molecular Formula | C23H22N4O3S |
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| Molecular Weight | 434.52 g/mol |
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| Exact Mass | 434.14 |
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| IUPAC Name | methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate |
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| SMILES | CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(C)cc2)s1 |
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| InChI | InChI=1S/C23H22N4O3S/c1-4-5-18-11-19(23(29)30-3)22(31-18)26-21(28)16(12-24)10-17-13-25-27-20(17)15-8-6-14(2)7-9-15/h6-11,13H,4-5H2,1-3H3,(H,25,27)(H,26,28)/b16-10+ |
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| InChIKey | XLQFFURHWLFJMT-MHWRWJLKSA-N |
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| XLogP | 4.73 |
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| TPSA | 107.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 434.52 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate (CID 6128939) is methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(C)cc2)s1.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The InChIKey is XLQFFURHWLFJMT-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-4-5-18-11-19(23(29)30-3)22(31-18)26-21(28)16(12-24)10-17-13-25-27-20(17)15-8-6-14(2)7-9-15/h6-11,13H,4-5H2,1-3H3,(H,25,27)(H,26,28)/b16-10+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 6128939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).