N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide

C20H19FN4O4 — CID 173466399

IUPACN-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
SMILESCC(=NNC(=O)c1ccc(O)c(O)c1)c1c(C)[nH]n(-c2cccc(CF)c2)c1=O
InChIInChI=1S/C20H19FN4O4/c1-11(22-23-19(28)14-6-7-16(26)17(27)9-14)18-12(2)24-25(20(18)29)15-5-3-4-13(8-15)10-21/h3-9,24,26-27H,10H2,1-2H3,(H,23,28)
InChIKeyUONJVEGIBOZAPJ-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.51
Rot. Bonds5

About N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide

N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide (PubChem CID 173466399) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
PubChem CID173466399
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC NameN-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
SMILESCC(=NNC(=O)c1ccc(O)c(O)c1)c1c(C)[nH]n(-c2cccc(CF)c2)c1=O
InChIInChI=1S/C20H19FN4O4/c1-11(22-23-19(28)14-6-7-16(26)17(27)9-14)18-12(2)24-25(20(18)29)15-5-3-4-13(8-15)10-21/h3-9,24,26-27H,10H2,1-2H3,(H,23,28)
InChIKeyUONJVEGIBOZAPJ-UHFFFAOYSA-N
XLogP2.51
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
CID 136610246
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137158426
2,4-dihydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;2-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;4-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;3-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 159203431
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
3-hydroxy-N-[1-[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 136659082
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide
CID 135977545
2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
CID 173068674

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The IUPAC name of N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide (CID 173466399) is N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide is CC(=NNC(=O)c1ccc(O)c(O)c1)c1c(C)[nH]n(-c2cccc(CF)c2)c1=O.
What is the InChIKey of N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The InChIKey is UONJVEGIBOZAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-11(22-23-19(28)14-6-7-16(26)17(27)9-14)18-12(2)24-25(20(18)29)15-5-3-4-13(8-15)10-21/h3-9,24,26-27H,10H2,1-2H3,(H,23,28).
What are the key properties of N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide has a molecular weight of 398.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide is sourced from PubChem (CID 173466399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).