About 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 71482431) has the molecular formula C23H14Cl2N4O3
and a molecular weight of 465.30 g/mol. Its IUPAC name is 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
Molecular Properties
| Compound Name | 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile |
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| PubChem CID | 71482431 |
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| Molecular Formula | C23H14Cl2N4O3 |
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| Molecular Weight | 465.30 g/mol |
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| Exact Mass | 464.04 |
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| IUPAC Name | 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile |
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| SMILES | Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 |
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| InChI | InChI=1S/C23H14Cl2N4O3/c1-11-17(21(25)29(28-11)13-6-4-5-12(24)9-13)18-15(10-26)22(27)32-20-14-7-2-3-8-16(14)31-23(30)19(18)20/h2-9,18H,27H2,1H3 |
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| InChIKey | VFBUKEKPHYWPCC-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 107.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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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 | 465.30 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 71482431) is 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is VFBUKEKPHYWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O3/c1-11-17(21(25)29(28-11)13-6-4-5-12(24)9-13)18-15(10-26)22(27)32-20-14-7-2-3-8-16(14)31-23(30)19(18)20/h2-9,18H,27H2,1H3.
What are the key properties of 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 465.30 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 71482431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).