5-diethoxyphosphoryl-4-methyl-1H-pyrazole

C8H15N2O3P — CID 2785327

IUPAC5-diethoxyphosphoryl-4-methyl-1H-pyrazole
SMILESCCOP(=O)(OCC)c1[nH]ncc1C
InChIInChI=1S/C8H15N2O3P/c1-4-12-14(11,13-5-2)8-7(3)6-9-10-8/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyKKZMFJAFJJPCMX-UHFFFAOYSA-N
MW218.19 g/mol
LogP1.61
Rot. Bonds5

About 5-diethoxyphosphoryl-4-methyl-1H-pyrazole

5-diethoxyphosphoryl-4-methyl-1H-pyrazole (PubChem CID 2785327) has the molecular formula C8H15N2O3P and a molecular weight of 218.19 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name5-diethoxyphosphoryl-4-methyl-1H-pyrazole
PubChem CID2785327
Molecular FormulaC8H15N2O3P
Molecular Weight218.19 g/mol
Exact Mass218.08
IUPAC Name5-diethoxyphosphoryl-4-methyl-1H-pyrazole
SMILESCCOP(=O)(OCC)c1[nH]ncc1C
InChIInChI=1S/C8H15N2O3P/c1-4-12-14(11,13-5-2)8-7(3)6-9-10-8/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyKKZMFJAFJJPCMX-UHFFFAOYSA-N
XLogP1.61
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-4-methyl-1H-pyrazole?
The IUPAC name of 5-diethoxyphosphoryl-4-methyl-1H-pyrazole (CID 2785327) is 5-diethoxyphosphoryl-4-methyl-1H-pyrazole.
What is the SMILES notation for 5-diethoxyphosphoryl-4-methyl-1H-pyrazole?
The canonical SMILES for 5-diethoxyphosphoryl-4-methyl-1H-pyrazole is CCOP(=O)(OCC)c1[nH]ncc1C.
What is the InChIKey of 5-diethoxyphosphoryl-4-methyl-1H-pyrazole?
The InChIKey is KKZMFJAFJJPCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O3P/c1-4-12-14(11,13-5-2)8-7(3)6-9-10-8/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 5-diethoxyphosphoryl-4-methyl-1H-pyrazole?
5-diethoxyphosphoryl-4-methyl-1H-pyrazole has a molecular weight of 218.19 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-4-methyl-1H-pyrazole is sourced from PubChem (CID 2785327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).