(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone

C16H17N3O2S — CID 90638321

IUPAC(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(Oc2cccnn2)C1
InChIInChI=1S/C16H17N3O2S/c1-22-14-6-3-2-5-13(14)16(20)19-10-8-12(11-19)21-15-7-4-9-17-18-15/h2-7,9,12H,8,10-11H2,1H3
InChIKeyFJMGNGBTQBGAHG-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.49
Rot. Bonds4

About (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone

(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone (PubChem CID 90638321) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
PubChem CID90638321
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(Oc2cccnn2)C1
InChIInChI=1S/C16H17N3O2S/c1-22-14-6-3-2-5-13(14)16(20)19-10-8-12(11-19)21-15-7-4-9-17-18-15/h2-7,9,12H,8,10-11H2,1H3
InChIKeyFJMGNGBTQBGAHG-UHFFFAOYSA-N
XLogP2.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 129355591
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
(4-phenylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 90638273
N-propan-2-yl-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
CID 90638477
(2R)-2-hydroxy-2-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethanone
CID 100622951
(5-methylpyrazin-2-yl)-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]methanone
CID 100623677
(5-methylpyrazin-2-yl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 91627264
(2-methylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558762
(3-pyridazin-3-yloxypyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 91627208
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
(4-methylpiperazin-1-yl)-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]methanone
CID 100624368
2,2,2-trifluoro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 159511918

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone (CID 90638321) is (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone is CSc1ccccc1C(=O)N1CCC(Oc2cccnn2)C1.
What is the InChIKey of (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone?
The InChIKey is FJMGNGBTQBGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-22-14-6-3-2-5-13(14)16(20)19-10-8-12(11-19)21-15-7-4-9-17-18-15/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone?
(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone has a molecular weight of 315.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 90638321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).