About 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone
1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone (PubChem CID 176681388) has the molecular formula C31H31N5O2
and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone |
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| PubChem CID | 176681388 |
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| Molecular Formula | C31H31N5O2 |
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| Molecular Weight | 505.62 g/mol |
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| Exact Mass | 505.25 |
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| IUPAC Name | 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone |
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| SMILES | COc1ccc(Cn2cc(-c3cc(CNCc4ccc(C(C)=O)cc4)ccc3-n3ccnc3)c(C)n2)cc1 |
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| InChI | InChI=1S/C31H31N5O2/c1-22-30(20-36(34-22)19-25-6-11-28(38-3)12-7-25)29-16-26(8-13-31(29)35-15-14-32-21-35)18-33-17-24-4-9-27(10-5-24)23(2)37/h4-16,20-21,33H,17-19H2,1-3H3 |
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| InChIKey | MWZFWCDPKQGYMH-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 73.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.62 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone (CID 176681388) is 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone is COc1ccc(Cn2cc(-c3cc(CNCc4ccc(C(C)=O)cc4)ccc3-n3ccnc3)c(C)n2)cc1.
What is the InChIKey of 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone?
The InChIKey is MWZFWCDPKQGYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-22-30(20-36(34-22)19-25-6-11-28(38-3)12-7-25)29-16-26(8-13-31(29)35-15-14-32-21-35)18-33-17-24-4-9-27(10-5-24)23(2)37/h4-16,20-21,33H,17-19H2,1-3H3.
What are the key properties of 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone?
1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone has a molecular weight of 505.62 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone is sourced from PubChem (CID 176681388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).