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

C10H14BrF3N2O — CID 55038897

IUPAC4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C10H14BrF3N2O/c1-7-9(11)8(2)16(15-7)4-3-5-17-6-10(12,13)14/h3-6H2,1-2H3
InChIKeyCQUZSVPZNJWMKR-UHFFFAOYSA-N
MW315.13 g/mol
LogP3.23
Rot. Bonds5

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

4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 55038897) has the molecular formula C10H14BrF3N2O and a molecular weight of 315.13 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID55038897
Molecular FormulaC10H14BrF3N2O
Molecular Weight315.13 g/mol
Exact Mass314.02
IUPAC Name4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C10H14BrF3N2O/c1-7-9(11)8(2)16(15-7)4-3-5-17-6-10(12,13)14/h3-6H2,1-2H3
InChIKeyCQUZSVPZNJWMKR-UHFFFAOYSA-N
XLogP3.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.23
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 55038897) is 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is Cc1nn(CCCOCC(F)(F)F)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is CQUZSVPZNJWMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N2O/c1-7-9(11)8(2)16(15-7)4-3-5-17-6-10(12,13)14/h3-6H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 315.13 g/mol, XLogP of 3.23, 5 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 55038897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).