3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C24H19F3N4O2 — CID 2973768

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1
InChIInChI=1S/C24H19F3N4O2/c1-33-20-9-5-4-8-17(20)19-12-21(24(25,26)27)31-22(29-19)18(13-28-31)23(32)30-11-10-15-6-2-3-7-16(15)14-30/h2-9,12-13H,10-11,14H2,1H3
InChIKeyQJZRPUIHPCAHKE-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.62
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 2973768) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID2973768
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1
InChIInChI=1S/C24H19F3N4O2/c1-33-20-9-5-4-8-17(20)19-12-21(24(25,26)27)31-22(29-19)18(13-28-31)23(32)30-11-10-15-6-2-3-7-16(15)14-30/h2-9,12-13H,10-11,14H2,1H3
InChIKeyQJZRPUIHPCAHKE-UHFFFAOYSA-N
XLogP4.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 2973768) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is QJZRPUIHPCAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-33-20-9-5-4-8-17(20)19-12-21(24(25,26)27)31-22(29-19)18(13-28-31)23(32)30-11-10-15-6-2-3-7-16(15)14-30/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 452.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 2973768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).