5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C24H17Cl2N3O3 — CID 118735623

IUPAC5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(NCc1ccccc1)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H17Cl2N3O3/c25-19-11-10-18(12-20(19)26)29-22(13-21(28-29)24(31)32)16-6-8-17(9-7-16)23(30)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,27,30)(H,31,32)
InChIKeyQUCQPBLAZWWSJJ-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.47
Rot. Bonds6

About 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735623) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735623
Molecular FormulaC24H17Cl2N3O3
Molecular Weight466.32 g/mol
Exact Mass465.06
IUPAC Name5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(NCc1ccccc1)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H17Cl2N3O3/c25-19-11-10-18(12-20(19)26)29-22(13-21(28-29)24(31)32)16-6-8-17(9-7-16)23(30)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,27,30)(H,31,32)
InChIKeyQUCQPBLAZWWSJJ-UHFFFAOYSA-N
XLogP5.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735623) is 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(NCc1ccccc1)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is QUCQPBLAZWWSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c25-19-11-10-18(12-20(19)26)29-22(13-21(28-29)24(31)32)16-6-8-17(9-7-16)23(30)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,27,30)(H,31,32).
What are the key properties of 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 466.32 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).