ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate

C14H16N4O4 — CID 173388759

IUPACethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate
SMILESCCOC(=O)C(=NO)N1N=C(N)C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H16N4O4/c1-2-22-14(20)12(17-21)18-13(19)10(11(15)16-18)8-9-6-4-3-5-7-9/h3-7,10,21H,2,8H2,1H3,(H2,15,16)
InChIKeyIRKQHYCYZYCRRW-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.31
Rot. Bonds3

About ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate

ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate (PubChem CID 173388759) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate
PubChem CID173388759
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Nameethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate
SMILESCCOC(=O)C(=NO)N1N=C(N)C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H16N4O4/c1-2-22-14(20)12(17-21)18-13(19)10(11(15)16-18)8-9-6-4-3-5-7-9/h3-7,10,21H,2,8H2,1H3,(H2,15,16)
InChIKeyIRKQHYCYZYCRRW-UHFFFAOYSA-N
XLogP0.31
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate?
The IUPAC name of ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate (CID 173388759) is ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate.
What is the SMILES notation for ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate?
The canonical SMILES for ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate is CCOC(=O)C(=NO)N1N=C(N)C(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate?
The InChIKey is IRKQHYCYZYCRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-2-22-14(20)12(17-21)18-13(19)10(11(15)16-18)8-9-6-4-3-5-7-9/h3-7,10,21H,2,8H2,1H3,(H2,15,16).
What are the key properties of ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate?
ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate has a molecular weight of 304.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-4-benzyl-5-oxo-4H-pyrazol-1-yl)-2-hydroxyiminoacetate is sourced from PubChem (CID 173388759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).