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

C25H22FN3O2 — CID 69278426

IUPAC5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H22FN3O2/c1-3-17-8-13-21(20(14-17)25(30)31)27-24-15-22(18-9-11-19(26)12-10-18)28-29(24)23-7-5-4-6-16(23)2/h4-15,27H,3H2,1-2H3,(H,30,31)
InChIKeyBHRBBKSXBAXKGK-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.99
Rot. Bonds6

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

5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 69278426) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID69278426
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H22FN3O2/c1-3-17-8-13-21(20(14-17)25(30)31)27-24-15-22(18-9-11-19(26)12-10-18)28-29(24)23-7-5-4-6-16(23)2/h4-15,27H,3H2,1-2H3,(H,30,31)
InChIKeyBHRBBKSXBAXKGK-UHFFFAOYSA-N
XLogP5.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 69278426) is 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is CCc1ccc(Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is BHRBBKSXBAXKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-3-17-8-13-21(20(14-17)25(30)31)27-24-15-22(18-9-11-19(26)12-10-18)28-29(24)23-7-5-4-6-16(23)2/h4-15,27H,3H2,1-2H3,(H,30,31).
What are the key properties of 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 69278426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).