diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane

C14H16F3N2O3PS — CID 11211184

IUPACdiethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C14H16F3N2O3PS/c1-3-20-23(24,21-4-2)22-13-10-12(14(15,16)17)18-19(13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyJZUKGAJJLZRHGL-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.57
Rot. Bonds7

About diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane

diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane (PubChem CID 11211184) has the molecular formula C14H16F3N2O3PS and a molecular weight of 380.33 g/mol. Its IUPAC name is diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namediethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane
PubChem CID11211184
Molecular FormulaC14H16F3N2O3PS
Molecular Weight380.33 g/mol
Exact Mass380.06
IUPAC Namediethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C14H16F3N2O3PS/c1-3-20-23(24,21-4-2)22-13-10-12(14(15,16)17)18-19(13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyJZUKGAJJLZRHGL-UHFFFAOYSA-N
XLogP4.57
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-3-methyl-1-phenyl-1H-pyrazole
CID 13434128
1-Phenyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonyloxy)-1H-pyrazole
CID 11462533
1-Phenyl-3-methyl-5-(trifluoromethylsulfonyloxy)-1H-pyrazole
CID 12160754
5-Methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
3-Methoxy-5-methyl-1-phenyl-1H-pyrazole
CID 21766268
5-Diethoxyphosphoryl-1-phenyl-3-(trifluoromethyl)pyrazole
CID 164667314
3-Diethoxyphosphoryl-1-phenyl-5-(trifluoromethyl)pyrazole
CID 164667322
5-(Fluoromethoxy)-3-methyl-1-phenylpyrazole
CID 177853252
5-Methyl-2-phenylpyrazol-3-olate
CID 27882981
1-Phenyl-3-(trifluoromethyl)-4-diazo-2-pyrazoline-5-one
CID 56599416
1H-Pyrazol-5-ol, 3-methyl-1-phenyl-, hydrogen sulfate (ester)
CID 156399
4-(5-Methoxy-3-(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CID 10682561

Frequently Asked Questions

What is the IUPAC name of diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane (CID 11211184) is diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)Oc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane?
The InChIKey is JZUKGAJJLZRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N2O3PS/c1-3-20-23(24,21-4-2)22-13-10-12(14(15,16)17)18-19(13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3.
What are the key properties of diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane?
diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane has a molecular weight of 380.33 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 11211184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).