3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole

C15H18F3N2O4P — CID 164667613

IUPAC3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCOP(=O)(OCC)c1cc(C(F)(F)F)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C15H18F3N2O4P/c1-4-23-25(21,24-5-2)14-10-13(15(16,17)18)20(19-14)11-6-8-12(22-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyAHBGQLUASWWAAY-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.79
Rot. Bonds7

About 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole

3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 164667613) has the molecular formula C15H18F3N2O4P and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID164667613
Molecular FormulaC15H18F3N2O4P
Molecular Weight378.29 g/mol
Exact Mass378.10
IUPAC Name3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCOP(=O)(OCC)c1cc(C(F)(F)F)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C15H18F3N2O4P/c1-4-23-25(21,24-5-2)14-10-13(15(16,17)18)20(19-14)11-6-8-12(22-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyAHBGQLUASWWAAY-UHFFFAOYSA-N
XLogP3.79
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.79
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 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole (CID 164667613) is 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole is CCOP(=O)(OCC)c1cc(C(F)(F)F)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is AHBGQLUASWWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N2O4P/c1-4-23-25(21,24-5-2)14-10-13(15(16,17)18)20(19-14)11-6-8-12(22-3)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole?
3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 378.29 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).