3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile

C18H19N5O2 — CID 100635861

IUPAC3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCN(C)c1ccc(O[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1
InChIInChI=1S/C18H19N5O2/c1-22(2)16-6-7-17(21-20-16)25-15-8-9-23(12-15)18(24)14-5-3-4-13(10-14)11-19/h3-7,10,15H,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyPZFMKBSQFQVJIM-HNNXBMFYSA-N
MW337.38 g/mol
LogP1.71
Rot. Bonds4

About 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile

3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile (PubChem CID 100635861) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile
PubChem CID100635861
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCN(C)c1ccc(O[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1
InChIInChI=1S/C18H19N5O2/c1-22(2)16-6-7-17(21-20-16)25-15-8-9-23(12-15)18(24)14-5-3-4-13(10-14)11-19/h3-7,10,15H,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyPZFMKBSQFQVJIM-HNNXBMFYSA-N
XLogP1.71
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile (CID 100635861) is 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile is CN(C)c1ccc(O[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1.
What is the InChIKey of 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is PZFMKBSQFQVJIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-22(2)16-6-7-17(21-20-16)25-15-8-9-23(12-15)18(24)14-5-3-4-13(10-14)11-19/h3-7,10,15H,8-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 100635861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).