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

C9H12BrF3N2O — CID 62128422

IUPAC4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H12BrF3N2O/c1-6-8(10)7(2)15(14-6)3-4-16-5-9(11,12)13/h3-5H2,1-2H3
InChIKeyWYYYDCQYRMVNSZ-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.84
Rot. Bonds4

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

4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 62128422) has the molecular formula C9H12BrF3N2O and a molecular weight of 301.11 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID62128422
Molecular FormulaC9H12BrF3N2O
Molecular Weight301.11 g/mol
Exact Mass300.01
IUPAC Name4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H12BrF3N2O/c1-6-8(10)7(2)15(14-6)3-4-16-5-9(11,12)13/h3-5H2,1-2H3
InChIKeyWYYYDCQYRMVNSZ-UHFFFAOYSA-N
XLogP2.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 62128422) is 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is Cc1nn(CCOCC(F)(F)F)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is WYYYDCQYRMVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2O/c1-6-8(10)7(2)15(14-6)3-4-16-5-9(11,12)13/h3-5H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 301.11 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 62128422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).