3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide

C15H18F2N3O4S+ — CID 158344234

IUPAC3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cccnc1-c1[nH][n+](=O)c(OCC(C)(F)F)cc1C
InChIInChI=1S/C15H18F2N3O4S/c1-4-25(22,23)11-6-5-7-18-14(11)13-10(2)8-12(20(21)19-13)24-9-15(3,16)17/h5-8H,4,9H2,1-3H3,(H,19,21)/q+1
InChIKeyGRNNJOFSQAGHNB-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.13
Rot. Bonds6

About 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide

3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide (PubChem CID 158344234) has the molecular formula C15H18F2N3O4S+ and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide.

Molecular Properties

Compound Name3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
PubChem CID158344234
Molecular FormulaC15H18F2N3O4S+
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cccnc1-c1[nH][n+](=O)c(OCC(C)(F)F)cc1C
InChIInChI=1S/C15H18F2N3O4S/c1-4-25(22,23)11-6-5-7-18-14(11)13-10(2)8-12(20(21)19-13)24-9-15(3,16)17/h5-8H,4,9H2,1-3H3,(H,19,21)/q+1
InChIKeyGRNNJOFSQAGHNB-UHFFFAOYSA-N
XLogP2.13
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
The IUPAC name of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide (CID 158344234) is 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide.
What is the SMILES notation for 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
The canonical SMILES for 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide is CCS(=O)(=O)c1cccnc1-c1[nH][n+](=O)c(OCC(C)(F)F)cc1C.
What is the InChIKey of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
The InChIKey is GRNNJOFSQAGHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N3O4S/c1-4-25(22,23)11-6-5-7-18-14(11)13-10(2)8-12(20(21)19-13)24-9-15(3,16)17/h5-8H,4,9H2,1-3H3,(H,19,21)/q+1.
What are the key properties of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide has a molecular weight of 374.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide is sourced from PubChem (CID 158344234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).