(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C17H12BrF3N4O — CID 24810632

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2ccccc2C1C(F)(F)F
InChIInChI=1S/C17H12BrF3N4O/c18-11-8-22-14-7-13(23-25(14)9-11)16(26)24-6-5-10-3-1-2-4-12(10)15(24)17(19,20)21/h1-4,7-9,15H,5-6H2
InChIKeyHYCHWLDNCBMBGV-UHFFFAOYSA-N
MW425.21 g/mol
LogP3.79
Rot. Bonds1

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 24810632) has the molecular formula C17H12BrF3N4O and a molecular weight of 425.21 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID24810632
Molecular FormulaC17H12BrF3N4O
Molecular Weight425.21 g/mol
Exact Mass424.01
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2ccccc2C1C(F)(F)F
InChIInChI=1S/C17H12BrF3N4O/c18-11-8-22-14-7-13(23-25(14)9-11)16(26)24-6-5-10-3-1-2-4-12(10)15(24)17(19,20)21/h1-4,7-9,15H,5-6H2
InChIKeyHYCHWLDNCBMBGV-UHFFFAOYSA-N
XLogP3.79
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.21
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 24810632) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccccc2C1C(F)(F)F.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is HYCHWLDNCBMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4O/c18-11-8-22-14-7-13(23-25(14)9-11)16(26)24-6-5-10-3-1-2-4-12(10)15(24)17(19,20)21/h1-4,7-9,15H,5-6H2.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 425.21 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 24810632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).