4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

C11H16ClF3N2O — CID 62729467

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1C(C)Cl
InChIInChI=1S/C11H16ClF3N2O/c1-7(12)10-8(2)16-17(9(10)3)4-5-18-6-11(13,14)15/h7H,4-6H2,1-3H3
InChIKeyKQYXRGWUTBKPMU-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.38
Rot. Bonds5

About 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 62729467) has the molecular formula C11H16ClF3N2O and a molecular weight of 284.71 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID62729467
Molecular FormulaC11H16ClF3N2O
Molecular Weight284.71 g/mol
Exact Mass284.09
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1C(C)Cl
InChIInChI=1S/C11H16ClF3N2O/c1-7(12)10-8(2)16-17(9(10)3)4-5-18-6-11(13,14)15/h7H,4-6H2,1-3H3
InChIKeyKQYXRGWUTBKPMU-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 62729467) is 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is Cc1nn(CCOCC(F)(F)F)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is KQYXRGWUTBKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2O/c1-7(12)10-8(2)16-17(9(10)3)4-5-18-6-11(13,14)15/h7H,4-6H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 284.71 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 62729467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).