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

C20H19ClN4O3 — CID 1381700

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)NN=Cc2c(C)[nH]n(-c3ccccc3)c2=O)ccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-13-10-16(8-9-18(13)21)28-12-19(26)23-22-11-17-14(2)24-25(20(17)27)15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H,23,26)
InChIKeyKWVLVDUETOMVKA-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.96
Rot. Bonds6

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

2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 1381700) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID1381700
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)NN=Cc2c(C)[nH]n(-c3ccccc3)c2=O)ccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-13-10-16(8-9-18(13)21)28-12-19(26)23-22-11-17-14(2)24-25(20(17)27)15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H,23,26)
InChIKeyKWVLVDUETOMVKA-UHFFFAOYSA-N
XLogP2.96
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.96
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

N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135643359
2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1087469
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 135781889
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381699
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135472615
2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
CID 171151420
2-(2-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190730
2-(4-chloro-3-methylphenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5229956
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 9316748

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 1381700) is 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is Cc1cc(OCC(=O)NN=Cc2c(C)[nH]n(-c3ccccc3)c2=O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is KWVLVDUETOMVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-13-10-16(8-9-18(13)21)28-12-19(26)23-22-11-17-14(2)24-25(20(17)27)15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 398.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 1381700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).