2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one

C19H19N3O3S — CID 167910490

IUPAC2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one
SMILESCc1cccc(S(=O)(=O)CCCn2nc(-c3cccnc3)ccc2=O)c1
InChIInChI=1S/C19H19N3O3S/c1-15-5-2-7-17(13-15)26(24,25)12-4-11-22-19(23)9-8-18(21-22)16-6-3-10-20-14-16/h2-3,5-10,13-14H,4,11-12H2,1H3
InChIKeyBHBYFNMVVSOHMW-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.48
Rot. Bonds6

About 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one

2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 167910490) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID167910490
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one
SMILESCc1cccc(S(=O)(=O)CCCn2nc(-c3cccnc3)ccc2=O)c1
InChIInChI=1S/C19H19N3O3S/c1-15-5-2-7-17(13-15)26(24,25)12-4-11-22-19(23)9-8-18(21-22)16-6-3-10-20-14-16/h2-3,5-10,13-14H,4,11-12H2,1H3
InChIKeyBHBYFNMVVSOHMW-UHFFFAOYSA-N
XLogP2.48
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one (CID 167910490) is 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one is Cc1cccc(S(=O)(=O)CCCn2nc(-c3cccnc3)ccc2=O)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is BHBYFNMVVSOHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-15-5-2-7-17(13-15)26(24,25)12-4-11-22-19(23)9-8-18(21-22)16-6-3-10-20-14-16/h2-3,5-10,13-14H,4,11-12H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one?
2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 369.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 167910490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).