About (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414108) has the molecular formula C23H24N2O5
and a molecular weight of 408.45 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one |
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| PubChem CID | 122414108 |
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| Molecular Formula | C23H24N2O5 |
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| Molecular Weight | 408.45 g/mol |
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| Exact Mass | 408.17 |
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| IUPAC Name | (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one |
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| SMILES | COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1CO |
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| InChI | InChI=1S/C23H24N2O5/c1-14-7-17(9-19(13-28)23(14)30-2)22(29)6-5-20-10-21(25-24-20)15-3-4-16(11-26)18(8-15)12-27/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b6-5+ |
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| InChIKey | RAKVXDVXKNYQAI-AATRIKPKSA-N |
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| XLogP | 2.77 |
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| TPSA | 115.67 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 408.45 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 4 |
| 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 (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (CID 122414108) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The InChIKey is RAKVXDVXKNYQAI-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-7-17(9-19(13-28)23(14)30-2)22(29)6-5-20-10-21(25-24-20)15-3-4-16(11-26)18(8-15)12-27/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b6-5+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one has a molecular weight of 408.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).