3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile

C17H16N4O2 — CID 100639377

IUPAC3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)c1
InChIInChI=1S/C17H16N4O2/c18-11-13-4-1-5-14(10-13)17(22)21-9-3-6-15(12-21)23-16-7-2-8-19-20-16/h1-2,4-5,7-8,10,15H,3,6,9,12H2/t15-/m0/s1
InChIKeyFASIZGQBMMHJRS-HNNXBMFYSA-N
MW308.34 g/mol
LogP2.03
Rot. Bonds3

About 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile

3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile (PubChem CID 100639377) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile
PubChem CID100639377
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)c1
InChIInChI=1S/C17H16N4O2/c18-11-13-4-1-5-14(10-13)17(22)21-9-3-6-15(12-21)23-16-7-2-8-19-20-16/h1-2,4-5,7-8,10,15H,3,6,9,12H2/t15-/m0/s1
InChIKeyFASIZGQBMMHJRS-HNNXBMFYSA-N
XLogP2.03
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Fluorophenyl)(4-(pyridazin-3-yloxy)piperidin-1-yl)methanone
CID 71799348
(4-(Pyridazin-3-yloxy)piperidin-1-yl)(4-(trifluoromethoxy)phenyl)methanone
CID 71799384
1-Phenyl-4-(4-(pyridazin-3-yloxy)piperidin-1-yl)butane-1,4-dione
CID 71799324
N-{4-[4-(Pyridazin-3-yloxy)piperidine-1-carbonyl]phenyl}acetamide
CID 71799336
(2-Benzoylphenyl)(4-(pyridazin-3-yloxy)piperidin-1-yl)methanone
CID 71799337
Methyl 4-[4-(pyridazin-3-yloxy)piperidine-1-carbonyl]benzoate
CID 71799339
(2-Chlorophenyl)(4-(pyridazin-3-yloxy)piperidin-1-yl)methanone
CID 71799349
Naphthalen-1-yl(4-(pyridazin-3-yloxy)piperidin-1-yl)methanone
CID 71799353
2-Phenyl-1-(4-(pyridazin-3-yloxy)piperidin-1-yl)ethanone
CID 71799360
m-{[(S)-3-[6-(dimethylamino)-3-pyridazinyloxy]-1-pyrrolidinyl]carbonyl}benzonitrile
CID 100635861
(4-((6-Methylpyridazin-3-yl)oxy)piperidin-1-yl)(phenyl)methanone
CID 72717309
4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631908

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile (CID 100639377) is 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)c1.
What is the InChIKey of 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile?
The InChIKey is FASIZGQBMMHJRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-11-13-4-1-5-14(10-13)17(22)21-9-3-6-15(12-21)23-16-7-2-8-19-20-16/h1-2,4-5,7-8,10,15H,3,6,9,12H2/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile?
3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-pyridazin-3-yloxypiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 100639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).