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

C14H15N3O3 — CID 1473596

IUPACmethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate
SMILESCOC(=O)C/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H15N3O3/c1-10-12(8-15-9-13(18)20-2)14(19)17(16-10)11-6-4-3-5-7-11/h3-8,16H,9H2,1-2H3/b15-8+
InChIKeyWJSCTAMGGPUKLJ-OVCLIPMQSA-N
MW273.29 g/mol
LogP1.07
Rot. Bonds4

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

methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate (PubChem CID 1473596) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate
PubChem CID1473596
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate
SMILESCOC(=O)C/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H15N3O3/c1-10-12(8-15-9-13(18)20-2)14(19)17(16-10)11-6-4-3-5-7-11/h3-8,16H,9H2,1-2H3/b15-8+
InChIKeyWJSCTAMGGPUKLJ-OVCLIPMQSA-N
XLogP1.07
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
The IUPAC name of methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate (CID 1473596) is methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate.
What is the SMILES notation for methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
The canonical SMILES for methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate is COC(=O)C/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
The InChIKey is WJSCTAMGGPUKLJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-12(8-15-9-13(18)20-2)14(19)17(16-10)11-6-4-3-5-7-11/h3-8,16H,9H2,1-2H3/b15-8+.
What are the key properties of methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate has a molecular weight of 273.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate is sourced from PubChem (CID 1473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).