1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one

C18H15N3O — CID 147954464

IUPAC1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
SMILESCC#CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C18H15N3O/c1-3-4-18(22)9-17-8-15-7-13(5-6-14(15)10-19-17)16-11-20-21(2)12-16/h5-8,10-12H,9H2,1-2H3
InChIKeyIOGKCGKJVRCBCW-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.77
Rot. Bonds3

About 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one

1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one (PubChem CID 147954464) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
PubChem CID147954464
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
SMILESCC#CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C18H15N3O/c1-3-4-18(22)9-17-8-15-7-13(5-6-14(15)10-19-17)16-11-20-21(2)12-16/h5-8,10-12H,9H2,1-2H3
InChIKeyIOGKCGKJVRCBCW-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 159117959
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
CID 147095405
1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 153026027
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 161418338
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 149044327
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
CID 157299031

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one (CID 147954464) is 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one is CC#CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one?
The InChIKey is IOGKCGKJVRCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-3-4-18(22)9-17-8-15-7-13(5-6-14(15)10-19-17)16-11-20-21(2)12-16/h5-8,10-12H,9H2,1-2H3.
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one?
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one has a molecular weight of 289.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one is sourced from PubChem (CID 147954464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).