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

C15H17N3O4 — CID 1478310

IUPACmethyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/CC(=O)OC
InChIInChI=1S/C15H17N3O4/c1-3-22-14-12(9-16-10-13(19)21-2)15(20)18(17-14)11-7-5-4-6-8-11/h4-9,17H,3,10H2,1-2H3/b16-9+
InChIKeyLUXQIKHLSUYEGH-CXUHLZMHSA-N
MW303.32 g/mol
LogP1.16
Rot. Bonds6

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

methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate (PubChem CID 1478310) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate
PubChem CID1478310
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/CC(=O)OC
InChIInChI=1S/C15H17N3O4/c1-3-22-14-12(9-16-10-13(19)21-2)15(20)18(17-14)11-7-5-4-6-8-11/h4-9,17H,3,10H2,1-2H3/b16-9+
InChIKeyLUXQIKHLSUYEGH-CXUHLZMHSA-N
XLogP1.16
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
The IUPAC name of methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate (CID 1478310) is methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate.
What is the SMILES notation for methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
The canonical SMILES for methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate is CCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/CC(=O)OC.
What is the InChIKey of methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
The InChIKey is LUXQIKHLSUYEGH-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-22-14-12(9-16-10-13(19)21-2)15(20)18(17-14)11-7-5-4-6-8-11/h4-9,17H,3,10H2,1-2H3/b16-9+.
What are the key properties of methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate?
methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate has a molecular weight of 303.32 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-ethoxy-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetate is sourced from PubChem (CID 1478310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).