1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone

C23H25N7O — CID 148875521

IUPAC1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3nnc(CC(=O)c4cnn(C5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C23H25N7O/c1-28-7-5-21(6-8-28)30-15-19(13-25-30)23(31)11-20-10-17-9-16(3-4-22(17)27-26-20)18-12-24-29(2)14-18/h3-4,9-10,12-15,21H,5-8,11H2,1-2H3/i2D3
InChIKeyPCAIVCHILLHLGU-BMSJAHLVSA-N
MW418.52 g/mol
LogP2.92
Rot. Bonds6

About 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone

1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone (PubChem CID 148875521) has the molecular formula C23H25N7O and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone
PubChem CID148875521
Molecular FormulaC23H25N7O
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3nnc(CC(=O)c4cnn(C5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C23H25N7O/c1-28-7-5-21(6-8-28)30-15-19(13-25-30)23(31)11-20-10-17-9-16(3-4-22(17)27-26-20)18-12-24-29(2)14-18/h3-4,9-10,12-15,21H,5-8,11H2,1-2H3/i2D3
InChIKeyPCAIVCHILLHLGU-BMSJAHLVSA-N
XLogP2.92
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone?
The IUPAC name of 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone (CID 148875521) is 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone is [2H]C([2H])([2H])n1cc(-c2ccc3nnc(CC(=O)c4cnn(C5CCN(C)CC5)c4)cc3c2)cn1.
What is the InChIKey of 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone?
The InChIKey is PCAIVCHILLHLGU-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H25N7O/c1-28-7-5-21(6-8-28)30-15-19(13-25-30)23(31)11-20-10-17-9-16(3-4-22(17)27-26-20)18-12-24-29(2)14-18/h3-4,9-10,12-15,21H,5-8,11H2,1-2H3/i2D3.
What are the key properties of 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone?
1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]cinnolin-3-yl]ethanone is sourced from PubChem (CID 148875521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).