2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C15H17N3O — CID 103857929

IUPAC2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(CCN2CCc3ccccc3C2=O)cn1
InChIInChI=1S/C15H17N3O/c1-17-11-12(10-16-17)6-8-18-9-7-13-4-2-3-5-14(13)15(18)19/h2-5,10-11H,6-9H2,1H3
InChIKeyJOWSYSZQXYFRBQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.66
Rot. Bonds3

About 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 103857929) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID103857929
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(CCN2CCc3ccccc3C2=O)cn1
InChIInChI=1S/C15H17N3O/c1-17-11-12(10-16-17)6-8-18-9-7-13-4-2-3-5-14(13)15(18)19/h2-5,10-11H,6-9H2,1H3
InChIKeyJOWSYSZQXYFRBQ-UHFFFAOYSA-N
XLogP1.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydroindol-7-amine
CID 103005351
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one
CID 62126753
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815442
3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one
CID 80686659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 103857929) is 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(CCN2CCc3ccccc3C2=O)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JOWSYSZQXYFRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-17-11-12(10-16-17)6-8-18-9-7-13-4-2-3-5-14(13)15(18)19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 255.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 103857929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).