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

C21H22N4O3 — CID 1381699

IUPAC2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1ccc(C)c(OCC(=O)NN=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H22N4O3/c1-14-9-10-15(2)19(11-14)28-13-20(26)23-22-12-18-16(3)24-25(21(18)27)17-7-5-4-6-8-17/h4-12,24H,13H2,1-3H3,(H,23,26)
InChIKeyIQDLXWJMQGQVMH-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.62
Rot. Bonds6

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

2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 1381699) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID1381699
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1ccc(C)c(OCC(=O)NN=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H22N4O3/c1-14-9-10-15(2)19(11-14)28-13-20(26)23-22-12-18-16(3)24-25(21(18)27)17-7-5-4-6-8-17/h4-12,24H,13H2,1-3H3,(H,23,26)
InChIKeyIQDLXWJMQGQVMH-UHFFFAOYSA-N
XLogP2.62
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.62
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-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1087469
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135472615
2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381700
2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
CID 171151420
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 135781889
2-(2,5-dimethylphenoxy)-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
CID 7801606
2-(2,5-dimethylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135560510
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
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-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 1381699) is 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is Cc1ccc(C)c(OCC(=O)NN=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is IQDLXWJMQGQVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-9-10-15(2)19(11-14)28-13-20(26)23-22-12-18-16(3)24-25(21(18)27)17-7-5-4-6-8-17/h4-12,24H,13H2,1-3H3,(H,23,26).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 1381699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).