1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one

C21H24N4O — CID 157299031

IUPAC1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
SMILESC[C@H]1CCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C21H24N4O/c1-15-4-3-7-25(15)14-21(26)10-20-9-18-8-16(5-6-17(18)11-22-20)19-12-23-24(2)13-19/h5-6,8-9,11-13,15H,3-4,7,10,14H2,1-2H3/t15-/m0/s1
InChIKeyBBRGYUBFGHWEHO-HNNXBMFYSA-N
MW348.45 g/mol
LogP3.23
Rot. Bonds5

About 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one

1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one (PubChem CID 157299031) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
PubChem CID157299031
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
SMILESC[C@H]1CCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C21H24N4O/c1-15-4-3-7-25(15)14-21(26)10-20-9-18-8-16(5-6-17(18)11-22-20)19-12-23-24(2)13-19/h5-6,8-9,11-13,15H,3-4,7,10,14H2,1-2H3/t15-/m0/s1
InChIKeyBBRGYUBFGHWEHO-HNNXBMFYSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one with MolForge

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Related Compounds

1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one
CID 147321266
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
CID 161045935
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
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
1-[(3S)-3-methylmorpholin-4-yl]-3-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]propan-2-one
CID 160614109
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 159117959
(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one
CID 148885002
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
CID 158366231
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 160974379

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one (CID 157299031) is 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one is C[C@H]1CCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one?
The InChIKey is BBRGYUBFGHWEHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-4-3-7-25(15)14-21(26)10-20-9-18-8-16(5-6-17(18)11-22-20)19-12-23-24(2)13-19/h5-6,8-9,11-13,15H,3-4,7,10,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one?
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one has a molecular weight of 348.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 157299031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).