6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile

C21H24N4O2 — CID 139547732

IUPAC6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)N2CCC(O)(c3ccc(C#N)nn3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-21(27,10-12-25)19-8-7-18(14-22)23-24-19/h3-8,15,27H,9-13H2,1-2H3
InChIKeyGKFANNCELAITCK-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.52
Rot. Bonds4

About 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile

6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile (PubChem CID 139547732) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile
PubChem CID139547732
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)N2CCC(O)(c3ccc(C#N)nn3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-21(27,10-12-25)19-8-7-18(14-22)23-24-19/h3-8,15,27H,9-13H2,1-2H3
InChIKeyGKFANNCELAITCK-UHFFFAOYSA-N
XLogP2.52
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
4-(5-cyanopyrazin-2-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 158236211
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
2-(4-ethoxyphenyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 16668135
1-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073
6-[3-oxo-4-[2-oxo-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425940
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 161062647
6-[4-[2-(1-methyl-2-propan-2-ylimidazol-4-yl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 139547804
N-[(2R)-butan-2-yl]-4-cyano-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 125499832
(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
2-(4-ethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108569229

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile (CID 139547732) is 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile is CC(C)c1ccc(CC(=O)N2CCC(O)(c3ccc(C#N)nn3)CC2)cc1.
What is the InChIKey of 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile?
The InChIKey is GKFANNCELAITCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-21(27,10-12-25)19-8-7-18(14-22)23-24-19/h3-8,15,27H,9-13H2,1-2H3.
What are the key properties of 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile?
6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 139547732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).