1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone

C16H19N3O2 — CID 86798437

IUPAC1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)N2CCc3ccccc3C2CO)cn1
InChIInChI=1S/C16H19N3O2/c1-18-10-12(9-17-18)8-16(21)19-7-6-13-4-2-3-5-14(13)15(19)11-20/h2-5,9-10,15,20H,6-8,11H2,1H3
InChIKeyHAUMSNSZJARXRE-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.08
Rot. Bonds3

About 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone

1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 86798437) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID86798437
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)N2CCc3ccccc3C2CO)cn1
InChIInChI=1S/C16H19N3O2/c1-18-10-12(9-17-18)8-16(21)19-7-6-13-4-2-3-5-14(13)15(19)11-20/h2-5,9-10,15,20H,6-8,11H2,1H3
InChIKeyHAUMSNSZJARXRE-UHFFFAOYSA-N
XLogP1.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone (CID 86798437) is 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)N2CCc3ccccc3C2CO)cn1.
What is the InChIKey of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is HAUMSNSZJARXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-10-12(9-17-18)8-16(21)19-7-6-13-4-2-3-5-14(13)15(19)11-20/h2-5,9-10,15,20H,6-8,11H2,1H3.
What are the key properties of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone?
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 285.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 86798437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).