1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole

C10H15F3N2O2 — CID 19616955

IUPAC1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCCOC(Cn1ccc(C(F)(F)F)n1)OCC
InChIInChI=1S/C10H15F3N2O2/c1-3-16-9(17-4-2)7-15-6-5-8(14-15)10(11,12)13/h5-6,9H,3-4,7H2,1-2H3
InChIKeyVNXLMPOKDLAPEV-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.30
Rot. Bonds6

About 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole

1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 19616955) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole
PubChem CID19616955
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCCOC(Cn1ccc(C(F)(F)F)n1)OCC
InChIInChI=1S/C10H15F3N2O2/c1-3-16-9(17-4-2)7-15-6-5-8(14-15)10(11,12)13/h5-6,9H,3-4,7H2,1-2H3
InChIKeyVNXLMPOKDLAPEV-UHFFFAOYSA-N
XLogP2.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole (CID 19616955) is 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole is CCOC(Cn1ccc(C(F)(F)F)n1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is VNXLMPOKDLAPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-3-16-9(17-4-2)7-15-6-5-8(14-15)10(11,12)13/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 252.24 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19616955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).