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

C19H15BrF3N3O — CID 59513713

IUPAC(E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H15BrF3N3O/c1-25(2)9-8-16(27)17-15-7-6-13(19(21,22)23)11-26(15)24-18(17)12-4-3-5-14(20)10-12/h3-11H,1-2H3/b9-8+
InChIKeyLULBICRCALKFNL-CMDGGOBGSA-N
MW438.25 g/mol
LogP5.04
Rot. Bonds4

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

(E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 59513713) has the molecular formula C19H15BrF3N3O and a molecular weight of 438.25 g/mol. Its IUPAC name is (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID59513713
Molecular FormulaC19H15BrF3N3O
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC Name(E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H15BrF3N3O/c1-25(2)9-8-16(27)17-15-7-6-13(19(21,22)23)11-26(15)24-18(17)12-4-3-5-14(20)10-12/h3-11H,1-2H3/b9-8+
InChIKeyLULBICRCALKFNL-CMDGGOBGSA-N
XLogP5.04
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.25
LogP ≤ 55.04
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 (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 59513713) is (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1c(-c2cccc(Br)c2)nn2cc(C(F)(F)F)ccc12.
What is the InChIKey of (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is LULBICRCALKFNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15BrF3N3O/c1-25(2)9-8-16(27)17-15-7-6-13(19(21,22)23)11-26(15)24-18(17)12-4-3-5-14(20)10-12/h3-11H,1-2H3/b9-8+.
What are the key properties of (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 438.25 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 59513713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).