[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate

C19H18N3O3S- — CID 174497172

IUPAC[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CS(=O)[O-])c(COC)nn12
InChIInChI=1S/C19H19N3O3S/c1-3-15-7-8-18-19(14-6-4-5-13(9-14)10-20)16(12-26(23)24)17(11-25-2)21-22(15)18/h4-9H,3,11-12H2,1-2H3,(H,23,24)/p-1
InChIKeyVJJXYQFCKVBMAD-UHFFFAOYSA-M
MW368.44 g/mol
LogP2.96
Rot. Bonds6

About [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate

[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate (PubChem CID 174497172) has the molecular formula C19H18N3O3S- and a molecular weight of 368.44 g/mol. Its IUPAC name is [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate
PubChem CID174497172
Molecular FormulaC19H18N3O3S-
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CS(=O)[O-])c(COC)nn12
InChIInChI=1S/C19H19N3O3S/c1-3-15-7-8-18-19(14-6-4-5-13(9-14)10-20)16(12-26(23)24)17(11-25-2)21-22(15)18/h4-9H,3,11-12H2,1-2H3,(H,23,24)/p-1
InChIKeyVJJXYQFCKVBMAD-UHFFFAOYSA-M
XLogP2.96
TPSA90.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate?
The IUPAC name of [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate (CID 174497172) is [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate.
What is the SMILES notation for [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate?
The canonical SMILES for [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate is CCc1ccc2c(-c3cccc(C#N)c3)c(CS(=O)[O-])c(COC)nn12.
What is the InChIKey of [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate?
The InChIKey is VJJXYQFCKVBMAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N3O3S/c1-3-15-7-8-18-19(14-6-4-5-13(9-14)10-20)16(12-26(23)24)17(11-25-2)21-22(15)18/h4-9H,3,11-12H2,1-2H3,(H,23,24)/p-1.
What are the key properties of [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate?
[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate has a molecular weight of 368.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate is sourced from PubChem (CID 174497172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).