4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C23H16BrN3O3 — CID 1340935

IUPAC4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrN3O3/c24-17-10-6-15(7-11-17)21-20(14-27(26-21)19-4-2-1-3-5-19)22(28)25-18-12-8-16(9-13-18)23(29)30/h1-14H,(H,25,28)(H,29,30)
InChIKeyBPHQGNVSCHGQKN-UHFFFAOYSA-N
MW462.30 g/mol
LogP5.25
Rot. Bonds5

About 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 1340935) has the molecular formula C23H16BrN3O3 and a molecular weight of 462.30 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID1340935
Molecular FormulaC23H16BrN3O3
Molecular Weight462.30 g/mol
Exact Mass461.04
IUPAC Name4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrN3O3/c24-17-10-6-15(7-11-17)21-20(14-27(26-21)19-4-2-1-3-5-19)22(28)25-18-12-8-16(9-13-18)23(29)30/h1-14H,(H,25,28)(H,29,30)
InChIKeyBPHQGNVSCHGQKN-UHFFFAOYSA-N
XLogP5.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 1340935) is 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is BPHQGNVSCHGQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O3/c24-17-10-6-15(7-11-17)21-20(14-27(26-21)19-4-2-1-3-5-19)22(28)25-18-12-8-16(9-13-18)23(29)30/h1-14H,(H,25,28)(H,29,30).
What are the key properties of 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 462.30 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1340935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).