1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one

C17H9BrF4N2O — CID 89186883

IUPAC1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H9BrF4N2O/c1-9(19)16(25)14-13-6-5-11(17(20,21)22)8-24(13)23-15(14)10-3-2-4-12(18)7-10/h2-8H,1H2
InChIKeyRDAZQNJNBKCPOX-UHFFFAOYSA-N
MW413.17 g/mol
LogP5.45
Rot. Bonds3

About 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one

1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one (PubChem CID 89186883) has the molecular formula C17H9BrF4N2O and a molecular weight of 413.17 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one
PubChem CID89186883
Molecular FormulaC17H9BrF4N2O
Molecular Weight413.17 g/mol
Exact Mass411.98
IUPAC Name1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H9BrF4N2O/c1-9(19)16(25)14-13-6-5-11(17(20,21)22)8-24(13)23-15(14)10-3-2-4-12(18)7-10/h2-8H,1H2
InChIKeyRDAZQNJNBKCPOX-UHFFFAOYSA-N
XLogP5.45
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.17
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one (CID 89186883) is 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is RDAZQNJNBKCPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF4N2O/c1-9(19)16(25)14-13-6-5-11(17(20,21)22)8-24(13)23-15(14)10-3-2-4-12(18)7-10/h2-8H,1H2.
What are the key properties of 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one?
1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 413.17 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 89186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).