About 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one
2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717696) has the molecular formula C31H30ClN5O2
and a molecular weight of 540.07 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one.
Molecular Properties
| Compound Name | 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one |
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| PubChem CID | 20717696 |
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| Molecular Formula | C31H30ClN5O2 |
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| Molecular Weight | 540.07 g/mol |
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| Exact Mass | 539.21 |
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| IUPAC Name | 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one |
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| SMILES | CCN(CCOC)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3c2nc(C)c(-c2ccccc2)c3=O)c(C)c1 |
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| InChI | InChI=1S/C31H30ClN5O2/c1-5-36(17-18-39-4)23-15-16-26(20(2)19-23)34-29-28(24-13-9-10-14-25(24)32)35-37-30(29)33-21(3)27(31(37)38)22-11-7-6-8-12-22/h6-16,19H,5,17-18H2,1-4H3/b34-29- |
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| InChIKey | JPENPCBWSHLGDZ-BNIPGBBVSA-N |
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| XLogP | 6.04 |
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| TPSA | 72.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.07 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one (CID 20717696) is 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one is CCN(CCOC)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3c2nc(C)c(-c2ccccc2)c3=O)c(C)c1.
What is the InChIKey of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JPENPCBWSHLGDZ-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c1-5-36(17-18-39-4)23-15-16-26(20(2)19-23)34-29-28(24-13-9-10-14-25(24)32)35-37-30(29)33-21(3)27(31(37)38)22-11-7-6-8-12-22/h6-16,19H,5,17-18H2,1-4H3/b34-29-.
What are the key properties of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?
2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 540.07 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).