N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C13H13FN4O2 — CID 6882186

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O2/c1-8-11(13(20)18-16-8)6-12(19)17-15-7-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3,(H,17,19)(H2,16,18,20)/b15-7+
InChIKeyWJMOSEDWJIMKKX-VIZOYTHASA-N
MW276.27 g/mol
LogP0.84
Rot. Bonds4

About N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 6882186) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID6882186
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O2/c1-8-11(13(20)18-16-8)6-12(19)17-15-7-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3,(H,17,19)(H2,16,18,20)/b15-7+
InChIKeyWJMOSEDWJIMKKX-VIZOYTHASA-N
XLogP0.84
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-keto-3-pyrazolin-3-yl)-N-[[(E)-2-methyl-3-phenyl-prop-2-enylidene]amino]acetamide
CID 6865615
N-[[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-2-(5-keto-3-pyrazolin-3-yl)acetamide
CID 6864559
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6870053
4-methyl-5-oxo-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,4-dihydropyrazole-3-carboxamide
CID 5952258
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 135495623
5-chloro-4-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 5711161
(Z)-4-chloro-5-(2-(2-fluorobenzylidene)hydrazinyl)pyridazin-3(2H)-one
CID 5822225
4-Fluorobenzaldehyde (5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)hydrazone
CID 5940999
2-(3-hydroxy-1H-pyrazol-5-yl)-N'-{(E)-[2-(trifluoromethyl)phenyl]methylidene}acetohydrazide
CID 6863085
N-[(E)-(4-fluorophenyl)methylideneamino]butanamide
CID 9624691
N'-[(E)-(2-fluorophenyl)methylidene]-2-(3-hydroxy-5-methyl-4H-pyrazol-4-yl)acetohydrazide
CID 9631752
N'-[(E)-(4-fluorophenyl)methylidene]-2-(3-hydroxy-5-methyl-4H-pyrazol-4-yl)acetohydrazide
CID 9633291

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 6882186) is N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is Cc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is WJMOSEDWJIMKKX-VIZOYTHASA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-8-11(13(20)18-16-8)6-12(19)17-15-7-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3,(H,17,19)(H2,16,18,20)/b15-7+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 276.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 6882186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).