6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one

C18H18F3N3O — CID 56816581

IUPAC6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1CN1CCc2ccccc2C1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)15-9-16(13-5-6-13)22-24(17(15)25)11-23-8-7-12-3-1-2-4-14(12)10-23/h1-4,9,13H,5-8,10-11H2
InChIKeyXTUJFBRZXGHNAT-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.16
Rot. Bonds3

About 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one

6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 56816581) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one
PubChem CID56816581
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1CN1CCc2ccccc2C1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)15-9-16(13-5-6-13)22-24(17(15)25)11-23-8-7-12-3-1-2-4-14(12)10-23/h1-4,9,13H,5-8,10-11H2
InChIKeyXTUJFBRZXGHNAT-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one (CID 56816581) is 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one is O=c1c(C(F)(F)F)cc(C2CC2)nn1CN1CCc2ccccc2C1.
What is the InChIKey of 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is XTUJFBRZXGHNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)15-9-16(13-5-6-13)22-24(17(15)25)11-23-8-7-12-3-1-2-4-14(12)10-23/h1-4,9,13H,5-8,10-11H2.
What are the key properties of 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one?
6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 349.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 56816581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).