[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid

C20H22N4O3S — CID 174497157

IUPAC[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CS(=O)O)c(NCCOC)nn12
InChIInChI=1S/C20H22N4O3S/c1-3-16-7-8-18-19(15-6-4-5-14(11-15)12-21)17(13-28(25)26)20(23-24(16)18)22-9-10-27-2/h4-8,11H,3,9-10,13H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyQNKXNIRAIRXWSM-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.22
Rot. Bonds8

About [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid

[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid (PubChem CID 174497157) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid
PubChem CID174497157
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CS(=O)O)c(NCCOC)nn12
InChIInChI=1S/C20H22N4O3S/c1-3-16-7-8-18-19(15-6-4-5-14(11-15)12-21)17(13-28(25)26)20(23-24(16)18)22-9-10-27-2/h4-8,11H,3,9-10,13H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyQNKXNIRAIRXWSM-UHFFFAOYSA-N
XLogP3.22
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805194
ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804401
ethyl 5-[2-(bromomethyl)-4-(3-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802510
5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69306988
3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile
CID 116812492
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
CID 68802756
2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate
CID 174483474
N-(3-cyanophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853183
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate
CID 123467016
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid?
The IUPAC name of [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid (CID 174497157) is [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid.
What is the SMILES notation for [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid?
The canonical SMILES for [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid is CCc1ccc2c(-c3cccc(C#N)c3)c(CS(=O)O)c(NCCOC)nn12.
What is the InChIKey of [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid?
The InChIKey is QNKXNIRAIRXWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-16-7-8-18-19(15-6-4-5-14(11-15)12-21)17(13-28(25)26)20(23-24(16)18)22-9-10-27-2/h4-8,11H,3,9-10,13H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid?
[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid has a molecular weight of 398.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid is sourced from PubChem (CID 174497157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).