2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride

C19H17BrCl2N4O3 — CID 171151420

IUPAC2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)COc1ccc(Cl)cc1Br.Cl
InChIInChI=1S/C19H16BrClN4O3.ClH/c1-12-15(19(27)25(24-12)14-5-3-2-4-6-14)10-22-23-18(26)11-28-17-8-7-13(21)9-16(17)20;/h2-10,24H,11H2,1H3,(H,23,26);1H
InChIKeyJSGNOONBLXJJHX-UHFFFAOYSA-N
MW500.18 g/mol
LogP3.84
Rot. Bonds6

About 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride

2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride (PubChem CID 171151420) has the molecular formula C19H17BrCl2N4O3 and a molecular weight of 500.18 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
PubChem CID171151420
Molecular FormulaC19H17BrCl2N4O3
Molecular Weight500.18 g/mol
Exact Mass497.99
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)COc1ccc(Cl)cc1Br.Cl
InChIInChI=1S/C19H16BrClN4O3.ClH/c1-12-15(19(27)25(24-12)14-5-3-2-4-6-14)10-22-23-18(26)11-28-17-8-7-13(21)9-16(17)20;/h2-10,24H,11H2,1H3,(H,23,26);1H
InChIKeyJSGNOONBLXJJHX-UHFFFAOYSA-N
XLogP3.84
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.18
LogP ≤ 53.84
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'}

Analyze 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1087469
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
2-(2-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381700
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135472615
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
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 135781889
2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide
CID 6091566
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 5236583
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135479274
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 136918252

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride (CID 171151420) is 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride is Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)COc1ccc(Cl)cc1Br.Cl.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride?
The InChIKey is JSGNOONBLXJJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O3.ClH/c1-12-15(19(27)25(24-12)14-5-3-2-4-6-14)10-22-23-18(26)11-28-17-8-7-13(21)9-16(17)20;/h2-10,24H,11H2,1H3,(H,23,26);1H.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride?
2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride has a molecular weight of 500.18 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride is sourced from PubChem (CID 171151420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).