About 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 50888118) has the molecular formula C27H20N4O6
and a molecular weight of 496.48 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid |
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| PubChem CID | 50888118 |
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| Molecular Formula | C27H20N4O6 |
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| Molecular Weight | 496.48 g/mol |
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| Exact Mass | 496.14 |
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| IUPAC Name | 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid |
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| SMILES | COC(=O)c1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(C)nn4-c3cccc(C(=O)O)c3)o2)c1 |
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| InChI | InChI=1S/C27H20N4O6/c1-14-22-23(21-10-9-20(36-21)15-5-3-7-17(11-15)27(34)35-2)19(13-28)24(29)37-25(22)31(30-14)18-8-4-6-16(12-18)26(32)33/h3-12,23H,29H2,1-2H3,(H,32,33) |
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| InChIKey | RESABISQUYRVQH-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 153.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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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 | 496.48 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (CID 50888118) is 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is COC(=O)c1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(C)nn4-c3cccc(C(=O)O)c3)o2)c1.
What is the InChIKey of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is RESABISQUYRVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-14-22-23(21-10-9-20(36-21)15-5-3-7-17(11-15)27(34)35-2)19(13-28)24(29)37-25(22)31(30-14)18-8-4-6-16(12-18)26(32)33/h3-12,23H,29H2,1-2H3,(H,32,33).
What are the key properties of 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 496.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50888118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).