ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate

C14H16N4O4 — CID 14698059

IUPACethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate
SMILESCCOC(=O)CN1N=C(N)/C(=N\OCc2ccccc2)C1=O
InChIInChI=1S/C14H16N4O4/c1-2-21-11(19)8-18-14(20)12(13(15)16-18)17-22-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16)/b17-12+
InChIKeyZKUCURQEHMPPHI-SFQUDFHCSA-N
MW304.31 g/mol
LogP0.24
Rot. Bonds6

About ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate

ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate (PubChem CID 14698059) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate
PubChem CID14698059
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Nameethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate
SMILESCCOC(=O)CN1N=C(N)/C(=N\OCc2ccccc2)C1=O
InChIInChI=1S/C14H16N4O4/c1-2-21-11(19)8-18-14(20)12(13(15)16-18)17-22-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16)/b17-12+
InChIKeyZKUCURQEHMPPHI-SFQUDFHCSA-N
XLogP0.24
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate (CID 14698059) is ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate is CCOC(=O)CN1N=C(N)/C(=N\OCc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate?
The InChIKey is ZKUCURQEHMPPHI-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-2-21-11(19)8-18-14(20)12(13(15)16-18)17-22-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16)/b17-12+.
What are the key properties of ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate?
ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate has a molecular weight of 304.31 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-3-amino-5-oxo-4-phenylmethoxyiminopyrazol-1-yl]acetate is sourced from PubChem (CID 14698059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).