(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one

C11H12N4O2 — CID 14698057

IUPAC(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one
SMILESCN1N=C(N)/C(=N\OCc2ccccc2)C1=O
InChIInChI=1S/C11H12N4O2/c1-15-11(16)9(10(12)13-15)14-17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13)/b14-9+
InChIKeyQMFFVWCVQOKDDB-NTEUORMPSA-N
MW232.24 g/mol
LogP0.30
Rot. Bonds3

About (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one

(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one (PubChem CID 14698057) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one
PubChem CID14698057
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one
SMILESCN1N=C(N)/C(=N\OCc2ccccc2)C1=O
InChIInChI=1S/C11H12N4O2/c1-15-11(16)9(10(12)13-15)14-17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13)/b14-9+
InChIKeyQMFFVWCVQOKDDB-NTEUORMPSA-N
XLogP0.30
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one?
The IUPAC name of (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one (CID 14698057) is (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one.
What is the SMILES notation for (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one?
The canonical SMILES for (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one is CN1N=C(N)/C(=N\OCc2ccccc2)C1=O.
What is the InChIKey of (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one?
The InChIKey is QMFFVWCVQOKDDB-NTEUORMPSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-15-11(16)9(10(12)13-15)14-17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13)/b14-9+.
What are the key properties of (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one?
(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one has a molecular weight of 232.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one is sourced from PubChem (CID 14698057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).