1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone

C15H19N2O4P — CID 86609936

IUPAC1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(CC(=O)c1cn(Cc2ccccc2)nc1C)OC
InChIInChI=1S/C15H19N2O4P/c1-12-14(15(18)11-22(19,20-2)21-3)10-17(16-12)9-13-7-5-4-6-8-13/h4-8,10H,9,11H2,1-3H3
InChIKeyOUVZLWWZJVJQIX-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.91
Rot. Bonds7

About 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone

1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone (PubChem CID 86609936) has the molecular formula C15H19N2O4P and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone.

Molecular Properties

Compound Name1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
PubChem CID86609936
Molecular FormulaC15H19N2O4P
Molecular Weight322.30 g/mol
Exact Mass322.11
IUPAC Name1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(CC(=O)c1cn(Cc2ccccc2)nc1C)OC
InChIInChI=1S/C15H19N2O4P/c1-12-14(15(18)11-22(19,20-2)21-3)10-17(16-12)9-13-7-5-4-6-8-13/h4-8,10H,9,11H2,1-3H3
InChIKeyOUVZLWWZJVJQIX-UHFFFAOYSA-N
XLogP2.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone?
The IUPAC name of 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone (CID 86609936) is 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone.
What is the SMILES notation for 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone?
The canonical SMILES for 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone is COP(=O)(CC(=O)c1cn(Cc2ccccc2)nc1C)OC.
What is the InChIKey of 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone?
The InChIKey is OUVZLWWZJVJQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O4P/c1-12-14(15(18)11-22(19,20-2)21-3)10-17(16-12)9-13-7-5-4-6-8-13/h4-8,10H,9,11H2,1-3H3.
What are the key properties of 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone?
1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone has a molecular weight of 322.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone is sourced from PubChem (CID 86609936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).