[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone

C21H18F3N3O — CID 121198342

IUPAC[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCn1cc(C2CN(C(=O)c3ccccc3C(F)(F)F)Cc3ccccc32)cn1
InChIInChI=1S/C21H18F3N3O/c1-26-11-15(10-25-26)18-13-27(12-14-6-2-3-7-16(14)18)20(28)17-8-4-5-9-19(17)21(22,23)24/h2-11,18H,12-13H2,1H3
InChIKeyPUIBJALOWPSASK-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.23
Rot. Bonds2

About [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 121198342) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID121198342
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCn1cc(C2CN(C(=O)c3ccccc3C(F)(F)F)Cc3ccccc32)cn1
InChIInChI=1S/C21H18F3N3O/c1-26-11-15(10-25-26)18-13-27(12-14-6-2-3-7-16(14)18)20(28)17-8-4-5-9-19(17)21(22,23)24/h2-11,18H,12-13H2,1H3
InChIKeyPUIBJALOWPSASK-UHFFFAOYSA-N
XLogP4.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 121198342) is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone is Cn1cc(C2CN(C(=O)c3ccccc3C(F)(F)F)Cc3ccccc32)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is PUIBJALOWPSASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-26-11-15(10-25-26)18-13-27(12-14-6-2-3-7-16(14)18)20(28)17-8-4-5-9-19(17)21(22,23)24/h2-11,18H,12-13H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 385.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 121198342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).