3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine

C17H13BrF3N3O — CID 67111709

IUPAC3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine
SMILESCCn1nc(-c2cncc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3O/c1-2-24-16(8-15(23-24)11-7-13(18)10-22-9-11)25-14-5-3-12(4-6-14)17(19,20)21/h3-10H,2H2,1H3
InChIKeyJVISJPKKTCLTJN-UHFFFAOYSA-N
MW412.21 g/mol
LogP5.54
Rot. Bonds4

About 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine

3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine (PubChem CID 67111709) has the molecular formula C17H13BrF3N3O and a molecular weight of 412.21 g/mol. Its IUPAC name is 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine
PubChem CID67111709
Molecular FormulaC17H13BrF3N3O
Molecular Weight412.21 g/mol
Exact Mass411.02
IUPAC Name3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine
SMILESCCn1nc(-c2cncc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3O/c1-2-24-16(8-15(23-24)11-7-13(18)10-22-9-11)25-14-5-3-12(4-6-14)17(19,20)21/h3-10H,2H2,1H3
InChIKeyJVISJPKKTCLTJN-UHFFFAOYSA-N
XLogP5.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine?
The IUPAC name of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine (CID 67111709) is 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine.
What is the SMILES notation for 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine?
The canonical SMILES for 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine is CCn1nc(-c2cncc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine?
The InChIKey is JVISJPKKTCLTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3O/c1-2-24-16(8-15(23-24)11-7-13(18)10-22-9-11)25-14-5-3-12(4-6-14)17(19,20)21/h3-10H,2H2,1H3.
What are the key properties of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine?
3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine has a molecular weight of 412.21 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine is sourced from PubChem (CID 67111709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).