About 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine
4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine (PubChem CID 149074875) has the molecular formula C30H31FN6O
and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine.
Molecular Properties
| Compound Name | 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine |
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| PubChem CID | 149074875 |
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| Molecular Formula | C30H31FN6O |
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| Molecular Weight | 510.62 g/mol |
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| Exact Mass | 510.25 |
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| IUPAC Name | 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine |
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| SMILES | CCc1c(-c2ccc(F)cc2)nn(CCOCc2ccccc2)c1Cc1cc(-n2nc(C)cc2C)ncn1 |
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| InChI | InChI=1S/C30H31FN6O/c1-4-27-28(17-26-18-29(33-20-32-26)37-22(3)16-21(2)34-37)36(14-15-38-19-23-8-6-5-7-9-23)35-30(27)24-10-12-25(31)13-11-24/h5-13,16,18,20H,4,14-15,17,19H2,1-3H3 |
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| InChIKey | QOUCVYWFFPIGQQ-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 70.65 Ų |
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| H-Bond Donors | |
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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 | 510.62 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine (CID 149074875) is 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine is CCc1c(-c2ccc(F)cc2)nn(CCOCc2ccccc2)c1Cc1cc(-n2nc(C)cc2C)ncn1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine?
The InChIKey is QOUCVYWFFPIGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-4-27-28(17-26-18-29(33-20-32-26)37-22(3)16-21(2)34-37)36(14-15-38-19-23-8-6-5-7-9-23)35-30(27)24-10-12-25(31)13-11-24/h5-13,16,18,20H,4,14-15,17,19H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine has a molecular weight of 510.62 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]methyl]pyrimidine is sourced from PubChem (CID 149074875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).