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

C23H18FN3O2 — CID 10045746

IUPAC2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C23H18FN3O2/c1-15-6-2-5-9-21(15)27-22(25-19-8-4-3-7-18(19)23(28)29)14-20(26-27)16-10-12-17(24)13-11-16/h2-14,25H,1H3,(H,28,29)
InChIKeyQFFAKBRCYHZZNT-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.43
Rot. Bonds5

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

2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 10045746) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID10045746
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C23H18FN3O2/c1-15-6-2-5-9-21(15)27-22(25-19-8-4-3-7-18(19)23(28)29)14-20(26-27)16-10-12-17(24)13-11-16/h2-14,25H,1H3,(H,28,29)
InChIKeyQFFAKBRCYHZZNT-UHFFFAOYSA-N
XLogP5.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 10045746) is 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is QFFAKBRCYHZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2/c1-15-6-2-5-9-21(15)27-22(25-19-8-4-3-7-18(19)23(28)29)14-20(26-27)16-10-12-17(24)13-11-16/h2-14,25H,1H3,(H,28,29).
What are the key properties of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 387.41 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 10045746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).