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

C19H14BrF4N3O — CID 68644142

IUPAC1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCN(C)C=C(F)C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H14BrF4N3O/c1-26(2)10-14(21)18(28)16-15-7-6-12(19(22,23)24)9-27(15)25-17(16)11-4-3-5-13(20)8-11/h3-10H,1-2H3
InChIKeyISHRWOIHJFBBRH-UHFFFAOYSA-N
MW456.24 g/mol
LogP5.34
Rot. Bonds4

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

1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (PubChem CID 68644142) has the molecular formula C19H14BrF4N3O and a molecular weight of 456.24 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
PubChem CID68644142
Molecular FormulaC19H14BrF4N3O
Molecular Weight456.24 g/mol
Exact Mass455.03
IUPAC Name1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCN(C)C=C(F)C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H14BrF4N3O/c1-26(2)10-14(21)18(28)16-15-7-6-12(19(22,23)24)9-27(15)25-17(16)11-4-3-5-13(20)8-11/h3-10H,1-2H3
InChIKeyISHRWOIHJFBBRH-UHFFFAOYSA-N
XLogP5.34
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (CID 68644142) is 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-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]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one is CN(C)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]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The InChIKey is ISHRWOIHJFBBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4N3O/c1-26(2)10-14(21)18(28)16-15-7-6-12(19(22,23)24)9-27(15)25-17(16)11-4-3-5-13(20)8-11/h3-10H,1-2H3.
What are the key properties of 1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one has a molecular weight of 456.24 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3-(dimethylamino)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 68644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).