About 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 134327787) has the molecular formula C20H16Cl2N6O3
and a molecular weight of 459.29 g/mol. Its IUPAC name is 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.
Molecular Properties
| Compound Name | 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid |
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| PubChem CID | 134327787 |
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| Molecular Formula | C20H16Cl2N6O3 |
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| Molecular Weight | 459.29 g/mol |
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| Exact Mass | 458.07 |
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| IUPAC Name | 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid |
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| SMILES | Cc1cc(NC(=O)CCl)cc(Cl)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)O)c2cn1 |
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| InChI | InChI=1S/C20H16Cl2N6O3/c1-10-3-12(25-17(29)6-21)4-14(22)18(10)15-5-13-16(8-23-15)28(20(30)31)26-19(13)11-7-24-27(2)9-11/h3-5,7-9H,6H2,1-2H3,(H,25,29)(H,30,31) |
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| InChIKey | AEOXOAKQNUKALP-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 114.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 459.29 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (CID 134327787) is 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is Cc1cc(NC(=O)CCl)cc(Cl)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)O)c2cn1.
What is the InChIKey of 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is AEOXOAKQNUKALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O3/c1-10-3-12(25-17(29)6-21)4-14(22)18(10)15-5-13-16(8-23-15)28(20(30)31)26-19(13)11-7-24-27(2)9-11/h3-5,7-9H,6H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 459.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134327787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).