2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid

C26H22FN3O3 — CID 170524737

IUPAC2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
SMILESCCc1ccc(-n2[nH]c(-c3cccc(C)c3)c(/C=N/c3c(F)cccc3C(=O)O)c2=O)cc1
InChIInChI=1S/C26H22FN3O3/c1-3-17-10-12-19(13-11-17)30-25(31)21(23(29-30)18-7-4-6-16(2)14-18)15-28-24-20(26(32)33)8-5-9-22(24)27/h4-15,29H,3H2,1-2H3,(H,32,33)/b28-15+
InChIKeyYSITZEVEKXUPLX-RWPZCVJISA-N
MW443.48 g/mol
LogP5.29
Rot. Bonds6

About 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid

2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid (PubChem CID 170524737) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
PubChem CID170524737
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
SMILESCCc1ccc(-n2[nH]c(-c3cccc(C)c3)c(/C=N/c3c(F)cccc3C(=O)O)c2=O)cc1
InChIInChI=1S/C26H22FN3O3/c1-3-17-10-12-19(13-11-17)30-25(31)21(23(29-30)18-7-4-6-16(2)14-18)15-28-24-20(26(32)33)8-5-9-22(24)27/h4-15,29H,3H2,1-2H3,(H,32,33)/b28-15+
InChIKeyYSITZEVEKXUPLX-RWPZCVJISA-N
XLogP5.29
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525204
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid
CID 170525151
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524788
2-(3-methylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 82391091
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
2-[3-hydroxy-2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetaldehyde
CID 170524856
2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174398665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid (CID 170524737) is 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid is CCc1ccc(-n2[nH]c(-c3cccc(C)c3)c(/C=N/c3c(F)cccc3C(=O)O)c2=O)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid?
The InChIKey is YSITZEVEKXUPLX-RWPZCVJISA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-3-17-10-12-19(13-11-17)30-25(31)21(23(29-30)18-7-4-6-16(2)14-18)15-28-24-20(26(32)33)8-5-9-22(24)27/h4-15,29H,3H2,1-2H3,(H,32,33)/b28-15+.
What are the key properties of 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid?
2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid has a molecular weight of 443.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid is sourced from PubChem (CID 170524737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).