ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate

C13H13N3O3 — CID 42962777

IUPACethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=N/O
InChIInChI=1S/C13H13N3O3/c1-2-19-13(17)12-10(8-14-18)9-16(15-12)11-6-4-3-5-7-11/h3-9,18H,2H2,1H3/b14-8+
InChIKeyDRGVSDRFDDWPSJ-RIYZIHGNSA-N
MW259.27 g/mol
LogP1.86
Rot. Bonds4

About ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate

ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 42962777) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate
PubChem CID42962777
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Nameethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=N/O
InChIInChI=1S/C13H13N3O3/c1-2-19-13(17)12-10(8-14-18)9-16(15-12)11-6-4-3-5-7-11/h3-9,18H,2H2,1H3/b14-8+
InChIKeyDRGVSDRFDDWPSJ-RIYZIHGNSA-N
XLogP1.86
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate (CID 42962777) is ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1/C=N/O.
What is the InChIKey of ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is DRGVSDRFDDWPSJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-19-13(17)12-10(8-14-18)9-16(15-12)11-6-4-3-5-7-11/h3-9,18H,2H2,1H3/b14-8+.
What are the key properties of ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-hydroxyiminomethyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 42962777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).