1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C21H25N5O — CID 155516901

IUPAC1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)N2CCN(c3cncc4ccccc34)CC2)n1
InChIInChI=1S/C21H25N5O/c1-16(2)26-8-7-18(23-26)13-21(27)25-11-9-24(10-12-25)20-15-22-14-17-5-3-4-6-19(17)20/h3-8,14-16H,9-13H2,1-2H3
InChIKeyAFPFDSKHGGNPDA-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 155516901) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID155516901
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)N2CCN(c3cncc4ccccc34)CC2)n1
InChIInChI=1S/C21H25N5O/c1-16(2)26-8-7-18(23-26)13-21(27)25-11-9-24(10-12-25)20-15-22-14-17-5-3-4-6-19(17)20/h3-8,14-16H,9-13H2,1-2H3
InChIKeyAFPFDSKHGGNPDA-UHFFFAOYSA-N
XLogP2.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 155516901) is 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)N2CCN(c3cncc4ccccc34)CC2)n1.
What is the InChIKey of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is AFPFDSKHGGNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16(2)26-8-7-18(23-26)13-21(27)25-11-9-24(10-12-25)20-15-22-14-17-5-3-4-6-19(17)20/h3-8,14-16H,9-13H2,1-2H3.
What are the key properties of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 363.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 155516901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).