About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414099) has the molecular formula C24H26N2O6
and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one |
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| PubChem CID | 122414099 |
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| Molecular Formula | C24H26N2O6 |
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| Molecular Weight | 438.48 g/mol |
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| Exact Mass | 438.18 |
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| IUPAC Name | (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one |
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| SMILES | COc1cc(-c2cc(/C=C/C(=O)c3cc(C)c(OC)c(CO)c3)[nH]n2)cc(CO)c1CO |
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| InChI | InChI=1S/C24H26N2O6/c1-14-6-16(8-18(12-28)24(14)32-3)22(30)5-4-19-10-21(26-25-19)15-7-17(11-27)20(13-29)23(9-15)31-2/h4-10,27-29H,11-13H2,1-3H3,(H,25,26)/b5-4+ |
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| InChIKey | HGTNZLHXTWWFFZ-SNAWJCMRSA-N |
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| XLogP | 2.78 |
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| TPSA | 124.90 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 438.48 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (CID 122414099) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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)-5-methoxyphenyl]-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)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3cc(C)c(OC)c(CO)c3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The InChIKey is HGTNZLHXTWWFFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-14-6-16(8-18(12-28)24(14)32-3)22(30)5-4-19-10-21(26-25-19)15-7-17(11-27)20(13-29)23(9-15)31-2/h4-10,27-29H,11-13H2,1-3H3,(H,25,26)/b5-4+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one has a molecular weight of 438.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).