3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

C23H16FN3O3 — CID 170525204

IUPAC3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(F)c1/N=C/c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C23H16FN3O3/c24-19-13-7-12-17(23(29)30)21(19)25-14-18-20(15-8-3-1-4-9-15)26-27(22(18)28)16-10-5-2-6-11-16/h1-14,26H,(H,29,30)/b25-14+
InChIKeyREBTVUQLBVTRPP-AFUMVMLFSA-N
MW401.40 g/mol
LogP4.42
Rot. Bonds5

About 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 170525204) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID170525204
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(F)c1/N=C/c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C23H16FN3O3/c24-19-13-7-12-17(23(29)30)21(19)25-14-18-20(15-8-3-1-4-9-15)26-27(22(18)28)16-10-5-2-6-11-16/h1-14,26H,(H,29,30)/b25-14+
InChIKeyREBTVUQLBVTRPP-AFUMVMLFSA-N
XLogP4.42
TPSA87.45 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 ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (CID 170525204) is 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is O=C(O)c1cccc(F)c1/N=C/c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is REBTVUQLBVTRPP-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-19-13-7-12-17(23(29)30)21(19)25-14-18-20(15-8-3-1-4-9-15)26-27(22(18)28)16-10-5-2-6-11-16/h1-14,26H,(H,29,30)/b25-14+.
What are the key properties of 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 401.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 170525204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).