2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

C17H21N3O — CID 116573359

IUPAC2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2CNCc3ccccc32)n1
InChIInChI=1S/C17H21N3O/c1-12(2)20-8-7-14(19-20)9-17(21)16-11-18-10-13-5-3-4-6-15(13)16/h3-8,12,16,18H,9-11H2,1-2H3
InChIKeyDGVJVWNRXILYCW-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.46
Rot. Bonds4

About 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (PubChem CID 116573359) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
PubChem CID116573359
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2CNCc3ccccc32)n1
InChIInChI=1S/C17H21N3O/c1-12(2)20-8-7-14(19-20)9-17(21)16-11-18-10-13-5-3-4-6-15(13)16/h3-8,12,16,18H,9-11H2,1-2H3
InChIKeyDGVJVWNRXILYCW-UHFFFAOYSA-N
XLogP2.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The IUPAC name of 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (CID 116573359) is 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is CC(C)n1ccc(CC(=O)C2CNCc3ccccc32)n1.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The InChIKey is DGVJVWNRXILYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(2)20-8-7-14(19-20)9-17(21)16-11-18-10-13-5-3-4-6-15(13)16/h3-8,12,16,18H,9-11H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone has a molecular weight of 283.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is sourced from PubChem (CID 116573359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).