1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone

C15H13N3O — CID 3032760

IUPAC1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cnn(-c2nccc3ccccc23)c1C
InChIInChI=1S/C15H13N3O/c1-10-14(11(2)19)9-17-18(10)15-13-6-4-3-5-12(13)7-8-16-15/h3-9H,1-2H3
InChIKeyCUALCSUHQWHGFD-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.93
Rot. Bonds2

About 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone

1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone (PubChem CID 3032760) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone
PubChem CID3032760
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cnn(-c2nccc3ccccc23)c1C
InChIInChI=1S/C15H13N3O/c1-10-14(11(2)19)9-17-18(10)15-13-6-4-3-5-12(13)7-8-16-15/h3-9H,1-2H3
InChIKeyCUALCSUHQWHGFD-UHFFFAOYSA-N
XLogP2.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone (CID 3032760) is 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone is CC(=O)c1cnn(-c2nccc3ccccc23)c1C.
What is the InChIKey of 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone?
The InChIKey is CUALCSUHQWHGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-14(11(2)19)9-17-18(10)15-13-6-4-3-5-12(13)7-8-16-15/h3-9H,1-2H3.
What are the key properties of 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone?
1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone has a molecular weight of 251.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isoquinolin-1-yl-5-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 3032760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).