About 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779165) has the molecular formula C26H26ClF3N4O2
and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
Molecular Properties
| Compound Name | 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol |
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| PubChem CID | 171779165 |
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| Molecular Formula | C26H26ClF3N4O2 |
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| Molecular Weight | 518.97 g/mol |
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| Exact Mass | 518.17 |
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| IUPAC Name | 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol |
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| SMILES | CN1CCN(CC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)nn3C)c2O)CC1 |
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| InChI | InChI=1S/C26H26ClF3N4O2/c1-32-12-14-34(15-13-32)11-3-4-21-23(36-17-18-5-7-19(27)8-6-18)10-9-20(25(21)35)22-16-24(26(28,29)30)31-33(22)2/h5-10,16,35H,11-15,17H2,1-2H3 |
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| InChIKey | WIZGZEBNPIDYKO-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 53.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.97 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779165) is 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is CN1CCN(CC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)nn3C)c2O)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is WIZGZEBNPIDYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-32-12-14-34(15-13-32)11-3-4-21-23(36-17-18-5-7-19(27)8-6-18)10-9-20(25(21)35)22-16-24(26(28,29)30)31-33(22)2/h5-10,16,35H,11-15,17H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 518.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).