5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C29H19Cl2N3O6 — CID 118735635

IUPAC5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1)c1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C29H19Cl2N3O6/c30-21-9-8-20(13-22(21)31)34-24(14-23(33-34)28(36)37)18-2-1-3-19(12-18)27(35)32-15-16-4-6-17(7-5-16)25-10-11-26(40-25)29(38)39/h1-14H,15H2,(H,32,35)(H,36,37)(H,38,39)
InChIKeyLGBCOFPNOSQVRA-UHFFFAOYSA-N
MW576.39 g/mol
LogP6.43
Rot. Bonds8

About 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735635) has the molecular formula C29H19Cl2N3O6 and a molecular weight of 576.39 g/mol. Its IUPAC name is 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735635
Molecular FormulaC29H19Cl2N3O6
Molecular Weight576.39 g/mol
Exact Mass575.07
IUPAC Name5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1)c1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C29H19Cl2N3O6/c30-21-9-8-20(13-22(21)31)34-24(14-23(33-34)28(36)37)18-2-1-3-19(12-18)27(35)32-15-16-4-6-17(7-5-16)25-10-11-26(40-25)29(38)39/h1-14H,15H2,(H,32,35)(H,36,37)(H,38,39)
InChIKeyLGBCOFPNOSQVRA-UHFFFAOYSA-N
XLogP6.43
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.39
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735635) is 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1)c1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is LGBCOFPNOSQVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2N3O6/c30-21-9-8-20(13-22(21)31)34-24(14-23(33-34)28(36)37)18-2-1-3-19(12-18)27(35)32-15-16-4-6-17(7-5-16)25-10-11-26(40-25)29(38)39/h1-14H,15H2,(H,32,35)(H,36,37)(H,38,39).
What are the key properties of 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 576.39 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).