N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C13H12ClFN4O2 — CID 6878209

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN4O2/c1-7-8(13(21)19-17-7)5-12(20)18-16-6-9-10(14)3-2-4-11(9)15/h2-4,6H,5H2,1H3,(H,18,20)(H2,17,19,21)/b16-6+
InChIKeyCCIWTPIJIZDPRL-OMCISZLKSA-N
MW310.72 g/mol
LogP1.50
Rot. Bonds4

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 6878209) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID6878209
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN4O2/c1-7-8(13(21)19-17-7)5-12(20)18-16-6-9-10(14)3-2-4-11(9)15/h2-4,6H,5H2,1H3,(H,18,20)(H2,17,19,21)/b16-6+
InChIKeyCCIWTPIJIZDPRL-OMCISZLKSA-N
XLogP1.50
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 51.50
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

4-{[(2-chlorobenzyl)amino]methylene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3752156
N'-[(1E)-(2,6-dichlorophenyl)methylene]-2-(5-hydroxy-1H-pyrazol-3-yl)acetohydrazide
CID 6867421
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
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
N'-(4-F-Benzylidene)-2-(5-ME-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetohydrazide
CID 6882186
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 1839790
N-[(4-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 1901482
N-[(2-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 1957427
5-chloro-4-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 2790361

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 6878209) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is Cc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is CCIWTPIJIZDPRL-OMCISZLKSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-7-8(13(21)19-17-7)5-12(20)18-16-6-9-10(14)3-2-4-11(9)15/h2-4,6H,5H2,1H3,(H,18,20)(H2,17,19,21)/b16-6+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 310.72 g/mol, XLogP of 1.50, 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-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 6878209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).