2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

C19H16Cl2N4O3 — CID 1087469

IUPAC2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H16Cl2N4O3/c1-12-15(19(27)25(24-12)14-5-3-2-4-6-14)10-22-23-18(26)11-28-17-9-13(20)7-8-16(17)21/h2-10,24H,11H2,1H3,(H,23,26)
InChIKeyLQJXSKCHIIAGQL-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.31
Rot. Bonds6

About 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 1087469) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID1087469
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H16Cl2N4O3/c1-12-15(19(27)25(24-12)14-5-3-2-4-6-14)10-22-23-18(26)11-28-17-9-13(20)7-8-16(17)21/h2-10,24H,11H2,1H3,(H,23,26)
InChIKeyLQJXSKCHIIAGQL-UHFFFAOYSA-N
XLogP3.31
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
CID 171151420
2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381700
2-(2-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381699
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135643359
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135472615
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 135781889
2-(2,5-dichlorophenoxy)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 19189880
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 5236583
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 136918252
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 1087469) is 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is LQJXSKCHIIAGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-12-15(19(27)25(24-12)14-5-3-2-4-6-14)10-22-23-18(26)11-28-17-9-13(20)7-8-16(17)21/h2-10,24H,11H2,1H3,(H,23,26).
What are the key properties of 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 419.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 1087469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).