2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate

C18H16N3O2S- — CID 174483474

IUPAC2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate
SMILESCCc1ccc2c(-c3ccc(C#N)cc3)cc(CCS(=O)[O-])nn12
InChIInChI=1S/C18H17N3O2S/c1-2-16-7-8-18-17(14-5-3-13(12-19)4-6-14)11-15(20-21(16)18)9-10-24(22)23/h3-8,11H,2,9-10H2,1H3,(H,22,23)/p-1
InChIKeyPMXSWKNOCIZVNO-UHFFFAOYSA-M
MW338.41 g/mol
LogP2.86
Rot. Bonds5

About 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate

2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate (PubChem CID 174483474) has the molecular formula C18H16N3O2S- and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate
PubChem CID174483474
Molecular FormulaC18H16N3O2S-
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate
SMILESCCc1ccc2c(-c3ccc(C#N)cc3)cc(CCS(=O)[O-])nn12
InChIInChI=1S/C18H17N3O2S/c1-2-16-7-8-18-17(14-5-3-13(12-19)4-6-14)11-15(20-21(16)18)9-10-24(22)23/h3-8,11H,2,9-10H2,1H3,(H,22,23)/p-1
InChIKeyPMXSWKNOCIZVNO-UHFFFAOYSA-M
XLogP2.86
TPSA81.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-Dimethyl-5-pentan-3-yl-2-(2,4,5-trimethylphenyl)pyrrolo[1,2-b]pyridazine
CID 24758071
2-(2,4-Dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
CID 24758072
2-(4-Fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde
CID 88510455
7-Ethyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazine
CID 174483495
5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 13775701
7-(Cyanomethyl)-5-(4-fluorophenyl)-2-(4-methylphenyl)pyrazolo[1,5-a]pyridine-4-carbonitrile
CID 10499128
4-(7-Ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
CID 10427310
2,3-Dimethyl-4-propan-2-ylpyrazolo[1,5-a]pyridine-7-carbonitrile
CID 57722367
2-[4-[(2-Butyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67715010
4-(3-Butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
CID 68801548
3-(7-Ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
CID 68802483
3-[3-(4-Aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
CID 68804120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate?
The IUPAC name of 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate (CID 174483474) is 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate?
The canonical SMILES for 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate is CCc1ccc2c(-c3ccc(C#N)cc3)cc(CCS(=O)[O-])nn12.
What is the InChIKey of 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate?
The InChIKey is PMXSWKNOCIZVNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O2S/c1-2-16-7-8-18-17(14-5-3-13(12-19)4-6-14)11-15(20-21(16)18)9-10-24(22)23/h3-8,11H,2,9-10H2,1H3,(H,22,23)/p-1.
What are the key properties of 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate?
2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate has a molecular weight of 338.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate is sourced from PubChem (CID 174483474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).