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

C23H16FN3O3 — CID 1287838

IUPAC3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H16FN3O3/c24-17-11-9-15(10-12-17)21-20(14-27(26-21)19-7-2-1-3-8-19)22(28)25-18-6-4-5-16(13-18)23(29)30/h1-14H,(H,25,28)(H,29,30)
InChIKeyGPYJSSLQGREJMX-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.63
Rot. Bonds5

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

3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 1287838) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID1287838
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H16FN3O3/c24-17-11-9-15(10-12-17)21-20(14-27(26-21)19-7-2-1-3-8-19)22(28)25-18-6-4-5-16(13-18)23(29)30/h1-14H,(H,25,28)(H,29,30)
InChIKeyGPYJSSLQGREJMX-UHFFFAOYSA-N
XLogP4.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 1287838) is 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is GPYJSSLQGREJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-17-11-9-15(10-12-17)21-20(14-27(26-21)19-7-2-1-3-8-19)22(28)25-18-6-4-5-16(13-18)23(29)30/h1-14H,(H,25,28)(H,29,30).
What are the key properties of 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 401.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1287838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).