methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

C20H19N3O3 — CID 748053

IUPACmethyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C20H19N3O3/c1-14-8-10-15(11-9-14)21-13-17-18(12-19(24)26-2)22-23(20(17)25)16-6-4-3-5-7-16/h3-11,13,22H,12H2,1-2H3/b21-13+
InChIKeyXHZKAQJSHLOVAV-FYJGNVAPSA-N
MW349.39 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 748053) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID748053
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C20H19N3O3/c1-14-8-10-15(11-9-14)21-13-17-18(12-19(24)26-2)22-23(20(17)25)16-6-4-3-5-7-16/h3-11,13,22H,12H2,1-2H3/b21-13+
InChIKeyXHZKAQJSHLOVAV-FYJGNVAPSA-N
XLogP2.94
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
(Z)-3-methyl-4-((phenethylamino)methylene)-1-phenyl-1H-pyrazol-5(4H)-one
CID 2927970
methyl {(4Z)-5-oxo-1-phenyl-4-[1-(phenylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate
CID 135414997
5-ethoxy-2-phenyl-4-(4-toluidinomethylene)-2,4-dihydro-3H-pyrazol-3-one
CID 1478298
4-[(E)-(cyclohexylimino)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 4434945
4-(p-Acetamidoanilinomethylene)-3-methyl-1-phenyl-2-pyrazolin-5-one
CID 32586
1,2-Bis(3-methyl-5-oxo-1-phenyl-2-pyrazolin-4-ylidenemethylamino)ethane
CID 212690
(4Z)-5-methyl-2-(4-methylphenyl)-4-{[(4-nitrophenyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one
CID 2856783
(4E)-2-(4-fluorophenyl)-4-{[(4-methylphenyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 705118
methyl 2-{[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-yliden)methyl]amino}acetate
CID 1473596
2-(3,4-dimethylphenyl)-4-(1H-indol-3-ylmethylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 56642864
(2S)-3-hydroxy-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]propanoic acid
CID 136208040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 748053) is methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is XHZKAQJSHLOVAV-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-8-10-15(11-9-14)21-13-17-18(12-19(24)26-2)22-23(20(17)25)16-6-4-3-5-7-16/h3-11,13,22H,12H2,1-2H3/b21-13+.
What are the key properties of methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 349.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 748053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).