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

C17H16N4O3 — CID 100631908

IUPAC4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCOc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C17H16N4O3/c1-23-15-6-7-16(20-19-15)24-14-8-9-21(11-14)17(22)13-4-2-12(10-18)3-5-13/h2-7,14H,8-9,11H2,1H3/t14-/m0/s1
InChIKeyBOZSWRLFUUPHCJ-AWEZNQCLSA-N
MW324.34 g/mol
LogP1.65
Rot. Bonds4

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

4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile (PubChem CID 100631908) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
PubChem CID100631908
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCOc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C17H16N4O3/c1-23-15-6-7-16(20-19-15)24-14-8-9-21(11-14)17(22)13-4-2-12(10-18)3-5-13/h2-7,14H,8-9,11H2,1H3/t14-/m0/s1
InChIKeyBOZSWRLFUUPHCJ-AWEZNQCLSA-N
XLogP1.65
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile (CID 100631908) is 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile is COc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1.
What is the InChIKey of 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is BOZSWRLFUUPHCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-15-6-7-16(20-19-15)24-14-8-9-21(11-14)17(22)13-4-2-12(10-18)3-5-13/h2-7,14H,8-9,11H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile?
4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 324.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 100631908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).