4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile

C17H16N4O2 — CID 100627350

IUPAC4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C17H16N4O2/c1-12-2-7-16(20-19-12)23-15-8-9-21(11-15)17(22)14-5-3-13(10-18)4-6-14/h2-7,15H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyVKDSOZVEPRAYNP-HNNXBMFYSA-N
MW308.34 g/mol
LogP1.95
Rot. Bonds3

About 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile

4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile (PubChem CID 100627350) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
PubChem CID100627350
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C17H16N4O2/c1-12-2-7-16(20-19-12)23-15-8-9-21(11-15)17(22)14-5-3-13(10-18)4-6-14/h2-7,15H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyVKDSOZVEPRAYNP-HNNXBMFYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631894
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90638686
(3,5-dimethylphenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638646
(3,5-dimethoxyphenyl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626116
[4-(diethylamino)phenyl]-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638827
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90638724
4-(3-quinolin-2-yloxypyrrolidine-1-carbonyl)benzonitrile
CID 91815852
[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-phenylmethanone
CID 72717309
1H-indol-6-yl-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100627672
1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100625612
(3-fluorophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638662
4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile
CID 100617659

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile (CID 100627350) is 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile is Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1.
What is the InChIKey of 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is VKDSOZVEPRAYNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-2-7-16(20-19-12)23-15-8-9-21(11-15)17(22)14-5-3-13(10-18)4-6-14/h2-7,15H,8-9,11H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 100627350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).