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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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).