2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid

C24H20FN3O2 — CID 11741755

IUPAC2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccc(-c2cc(Nc3cccc(F)c3C(=O)O)n(-c3ccccc3C)n2)cc1
InChIInChI=1S/C24H20FN3O2/c1-15-10-12-17(13-11-15)20-14-22(28(27-20)21-9-4-3-6-16(21)2)26-19-8-5-7-18(25)23(19)24(29)30/h3-14,26H,1-2H3,(H,29,30)
InChIKeyXPSNAKCMUNSHOI-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.74
Rot. Bonds5

About 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid

2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 11741755) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID11741755
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccc(-c2cc(Nc3cccc(F)c3C(=O)O)n(-c3ccccc3C)n2)cc1
InChIInChI=1S/C24H20FN3O2/c1-15-10-12-17(13-11-15)20-14-22(28(27-20)21-9-4-3-6-16(21)2)26-19-8-5-7-18(25)23(19)24(29)30/h3-14,26H,1-2H3,(H,29,30)
InChIKeyXPSNAKCMUNSHOI-UHFFFAOYSA-N
XLogP5.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 11741755) is 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid is Cc1ccc(-c2cc(Nc3cccc(F)c3C(=O)O)n(-c3ccccc3C)n2)cc1.
What is the InChIKey of 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is XPSNAKCMUNSHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-15-10-12-17(13-11-15)20-14-22(28(27-20)21-9-4-3-6-16(21)2)26-19-8-5-7-18(25)23(19)24(29)30/h3-14,26H,1-2H3,(H,29,30).
What are the key properties of 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 401.44 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 11741755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).