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

C12H10Cl2N4O2 — CID 6867421

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N4O2/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+
InChIKeyIQCQUXNRSVBJTA-GIDUJCDVSA-N
MW313.14 g/mol
LogP1.70
Rot. Bonds4

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

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 6867421) has the molecular formula C12H10Cl2N4O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID6867421
Molecular FormulaC12H10Cl2N4O2
Molecular Weight313.14 g/mol
Exact Mass312.02
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N4O2/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+
InChIKeyIQCQUXNRSVBJTA-GIDUJCDVSA-N
XLogP1.70
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.70
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
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-[[(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'-[(E)-(2-Chloro-6-fluorophenyl)methylidene]-2-(5-hydroxy-1H-pyrazol-3-YL)acetohydrazide
CID 46496569
1,6-Dihydro-6-oxo-3-pyridazinecarboxylic acid 2-[(2,4-dichlorophenyl)methylene]hydrazide
CID 947825
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
N'-[(E)-(2-Chloro-6-fluorophenyl)methylidene]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetohydrazide
CID 6878209

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 6867421) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is IQCQUXNRSVBJTA-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2/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)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 313.14 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 6867421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).