5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine

C18H15BrF3N3O — CID 58806606

IUPAC5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCBr)cc2)cn1
InChIInChI=1S/C18H15BrF3N3O/c1-26-17-7-6-14(11-23-17)25-15(10-16(24-25)18(20,21)22)13-4-2-12(3-5-13)8-9-19/h2-7,10-11H,8-9H2,1H3
InChIKeySDBYBSXKFPITRP-UHFFFAOYSA-N
MW426.24 g/mol
LogP4.90
Rot. Bonds5

About 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine

5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine (PubChem CID 58806606) has the molecular formula C18H15BrF3N3O and a molecular weight of 426.24 g/mol. Its IUPAC name is 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine
PubChem CID58806606
Molecular FormulaC18H15BrF3N3O
Molecular Weight426.24 g/mol
Exact Mass425.04
IUPAC Name5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCBr)cc2)cn1
InChIInChI=1S/C18H15BrF3N3O/c1-26-17-7-6-14(11-23-17)25-15(10-16(24-25)18(20,21)22)13-4-2-12(3-5-13)8-9-19/h2-7,10-11H,8-9H2,1H3
InChIKeySDBYBSXKFPITRP-UHFFFAOYSA-N
XLogP4.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine?
The IUPAC name of 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine (CID 58806606) is 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine?
The canonical SMILES for 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCBr)cc2)cn1.
What is the InChIKey of 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine?
The InChIKey is SDBYBSXKFPITRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O/c1-26-17-7-6-14(11-23-17)25-15(10-16(24-25)18(20,21)22)13-4-2-12(3-5-13)8-9-19/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine?
5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine has a molecular weight of 426.24 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxypyridine is sourced from PubChem (CID 58806606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).