About 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735637) has the molecular formula C29H18Cl3N3O6
and a molecular weight of 610.84 g/mol. Its IUPAC name is 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid |
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| PubChem CID | 118735637 |
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| Molecular Formula | C29H18Cl3N3O6 |
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| Molecular Weight | 610.84 g/mol |
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| Exact Mass | 609.03 |
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| IUPAC Name | 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid |
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| SMILES | O=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1Cl)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1 |
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| InChI | InChI=1S/C29H18Cl3N3O6/c30-20-8-7-19(12-22(20)32)35-24(13-23(34-35)28(37)38)15-1-3-16(4-2-15)27(36)33-14-18-6-5-17(11-21(18)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40) |
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| InChIKey | BQBFWMCVQWNCJQ-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 134.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.84 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735637) is 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1Cl)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is BQBFWMCVQWNCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3N3O6/c30-20-8-7-19(12-22(20)32)35-24(13-23(34-35)28(37)38)15-1-3-16(4-2-15)27(36)33-14-18-6-5-17(11-21(18)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40).
What are the key properties of 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 610.84 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).