About (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2012852) has the molecular formula C28H25N5O5S
and a molecular weight of 543.61 g/mol. Its IUPAC name is (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide |
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| PubChem CID | 2012852 |
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| Molecular Formula | C28H25N5O5S |
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| Molecular Weight | 543.61 g/mol |
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| Exact Mass | 543.16 |
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| IUPAC Name | (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide |
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| SMILES | N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccco1 |
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| InChI | InChI=1S/C28H25N5O5S/c29-18-22(28(34)30-19-25-9-5-13-38-25)16-23-20-33(24-7-2-1-3-8-24)31-27(23)21-6-4-10-26(17-21)39(35,36)32-11-14-37-15-12-32/h1-10,13,16-17,20H,11-12,14-15,19H2,(H,30,34)/b22-16- |
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| InChIKey | DPAJYKPSLQKGRE-JWGURIENSA-N |
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| XLogP | 3.38 |
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| TPSA | 130.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.61 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2012852) is (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccco1.
What is the InChIKey of (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is DPAJYKPSLQKGRE-JWGURIENSA-N. The full InChI is InChI=1S/C28H25N5O5S/c29-18-22(28(34)30-19-25-9-5-13-38-25)16-23-20-33(24-7-2-1-3-8-24)31-27(23)21-6-4-10-26(17-21)39(35,36)32-11-14-37-15-12-32/h1-10,13,16-17,20H,11-12,14-15,19H2,(H,30,34)/b22-16-.
What are the key properties of (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 543.61 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2012852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).