5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one

C11H11N3O4 — CID 62318272

IUPAC5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one
SMILESCOCC1=NN(c2ccccc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C11H11N3O4/c1-18-7-8-6-11(15)13(12-8)9-4-2-3-5-10(9)14(16)17/h2-5H,6-7H2,1H3
InChIKeyLYEKNPJTROSCNP-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.33
Rot. Bonds4

About 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one

5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 62318272) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one
PubChem CID62318272
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one
SMILESCOCC1=NN(c2ccccc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C11H11N3O4/c1-18-7-8-6-11(15)13(12-8)9-4-2-3-5-10(9)14(16)17/h2-5H,6-7H2,1H3
InChIKeyLYEKNPJTROSCNP-UHFFFAOYSA-N
XLogP1.33
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one (CID 62318272) is 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one is COCC1=NN(c2ccccc2[N+](=O)[O-])C(=O)C1.
What is the InChIKey of 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is LYEKNPJTROSCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-7-8-6-11(15)13(12-8)9-4-2-3-5-10(9)14(16)17/h2-5H,6-7H2,1H3.
What are the key properties of 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one?
5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 249.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 62318272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).