4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

C21H22FN3O — CID 1044820

IUPAC4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(CC)cc1
InChIInChI=1S/C21H22FN3O/c1-3-5-20-19(14-23-17-10-6-15(4-2)7-11-17)21(26)25(24-20)18-12-8-16(22)9-13-18/h6-14,24H,3-5H2,1-2H3/b23-14+
InChIKeyQKIMYZDSXXZWNV-OEAKJJBVSA-N
MW351.43 g/mol
LogP4.57
Rot. Bonds6

About 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 1044820) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID1044820
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(CC)cc1
InChIInChI=1S/C21H22FN3O/c1-3-5-20-19(14-23-17-10-6-15(4-2)7-11-17)21(26)25(24-20)18-12-8-16(22)9-13-18/h6-14,24H,3-5H2,1-2H3/b23-14+
InChIKeyQKIMYZDSXXZWNV-OEAKJJBVSA-N
XLogP4.57
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
3-fluoro-N'-[(E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
CID 135458748
(4Z)-5-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 626055
methyl 2-[(4E)-4-[(4-methylanilino)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 748053
4-[(cycloheptylamino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 804939
(4Z)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 950433
(Z)-3-methyl-4-((phenethylamino)methylene)-1-phenyl-1H-pyrazol-5(4H)-one
CID 2927970
2-fluoro-N'-[(E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
CID 135549756
(4Z)-2-(4-fluorophenyl)-4-{[(3-fluorophenyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 705851
5-ethoxy-2-phenyl-4-(4-toluidinomethylene)-2,4-dihydro-3H-pyrazol-3-one
CID 1478298
5-methyl-4-{[4-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 1487899
3-phenyl-4-[[4-(trifluoromethyl)anilino]methylidene]-1H-pyrazol-5-one
CID 1487900

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 1044820) is 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(CC)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is QKIMYZDSXXZWNV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-3-5-20-19(14-23-17-10-6-15(4-2)7-11-17)21(26)25(24-20)18-12-8-16(22)9-13-18/h6-14,24H,3-5H2,1-2H3/b23-14+.
What are the key properties of 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 351.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 1044820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).