4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid

C21H14FN3O3S — CID 142738687

IUPAC4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccs2)cc1
InChIInChI=1S/C21H14FN3O3S/c22-14-5-9-16(10-6-14)25-12-17(19(24-25)18-2-1-11-29-18)20(26)23-15-7-3-13(4-8-15)21(27)28/h1-12H,(H,23,26)(H,27,28)
InChIKeyMMRYXRSUCMCLHI-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.69
Rot. Bonds5

About 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid

4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 142738687) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID142738687
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccs2)cc1
InChIInChI=1S/C21H14FN3O3S/c22-14-5-9-16(10-6-14)25-12-17(19(24-25)18-2-1-11-29-18)20(26)23-15-7-3-13(4-8-15)21(27)28/h1-12H,(H,23,26)(H,27,28)
InChIKeyMMRYXRSUCMCLHI-UHFFFAOYSA-N
XLogP4.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid (CID 142738687) is 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccs2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is MMRYXRSUCMCLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c22-14-5-9-16(10-6-14)25-12-17(19(24-25)18-2-1-11-29-18)20(26)23-15-7-3-13(4-8-15)21(27)28/h1-12H,(H,23,26)(H,27,28).
What are the key properties of 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 407.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).