N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

C12H10ClFN4O2 — CID 46496569

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN4O2/c13-9-2-1-3-10(14)8(9)6-15-17-11(19)4-7-5-12(20)18-16-7/h1-3,5-6H,4H2,(H,17,19)(H2,16,18,20)/b15-6+
InChIKeyMCAZPIOGYKRBGC-GIDUJCDVSA-N
MW296.69 g/mol
LogP1.19
Rot. Bonds4

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 46496569) has the molecular formula C12H10ClFN4O2 and a molecular weight of 296.69 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID46496569
Molecular FormulaC12H10ClFN4O2
Molecular Weight296.69 g/mol
Exact Mass296.05
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN4O2/c13-9-2-1-3-10(14)8(9)6-15-17-11(19)4-7-5-12(20)18-16-7/h1-3,5-6H,4H2,(H,17,19)(H2,16,18,20)/b15-6+
InChIKeyMCAZPIOGYKRBGC-GIDUJCDVSA-N
XLogP1.19
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 51.19
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

N'-(2-Chlorobenzylidene)-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
CID 6882506
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6870053
4-{[(2-chlorobenzyl)amino]methylene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3752156
2-(5-keto-3-pyrazolin-3-yl)-N-[[(E)-2-methyl-3-phenyl-prop-2-enylidene]amino]acetamide
CID 6865615
N-[(2,3-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 6866920
N'-[(1E)-(2,6-dichlorophenyl)methylene]-2-(5-hydroxy-1H-pyrazol-3-yl)acetohydrazide
CID 6867421
N-[[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-2-(5-keto-3-pyrazolin-3-yl)acetamide
CID 6864559
N'-[(E)-(2-chlorophenyl)methylidene]-2-(5-hydroxy-1H-pyrazol-3-yl)acetohydrazide
CID 6885474
N'-[(1Z)-1-(4-chlorophenyl)ethylidene]-2-(5-hydroxy-1H-pyrazol-3-yl)acetohydrazide
CID 5420957
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 5083169
2-Chloro-6-fluorobenzaldehyde (5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)hydrazone
CID 5773406
5-bromo-4-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 9664235

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 46496569) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is MCAZPIOGYKRBGC-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H10ClFN4O2/c13-9-2-1-3-10(14)8(9)6-15-17-11(19)4-7-5-12(20)18-16-7/h1-3,5-6H,4H2,(H,17,19)(H2,16,18,20)/b15-6+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 296.69 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 46496569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).