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

C10H14ClF3N2O2 — CID 17191223

IUPAC4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCCOC(Cn1cc(Cl)c(C(F)(F)F)n1)OCC
InChIInChI=1S/C10H14ClF3N2O2/c1-3-17-8(18-4-2)6-16-5-7(11)9(15-16)10(12,13)14/h5,8H,3-4,6H2,1-2H3
InChIKeyXLSARAZRBVBQLD-UHFFFAOYSA-N
MW286.68 g/mol
LogP2.95
Rot. Bonds6

About 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole

4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 17191223) has the molecular formula C10H14ClF3N2O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole
PubChem CID17191223
Molecular FormulaC10H14ClF3N2O2
Molecular Weight286.68 g/mol
Exact Mass286.07
IUPAC Name4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCCOC(Cn1cc(Cl)c(C(F)(F)F)n1)OCC
InChIInChI=1S/C10H14ClF3N2O2/c1-3-17-8(18-4-2)6-16-5-7(11)9(15-16)10(12,13)14/h5,8H,3-4,6H2,1-2H3
InChIKeyXLSARAZRBVBQLD-UHFFFAOYSA-N
XLogP2.95
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 52.95
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 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole (CID 17191223) is 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole is CCOC(Cn1cc(Cl)c(C(F)(F)F)n1)OCC.
What is the InChIKey of 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is XLSARAZRBVBQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2O2/c1-3-17-8(18-4-2)6-16-5-7(11)9(15-16)10(12,13)14/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole?
4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 286.68 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-diethoxyethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 17191223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).