3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

C19H19N3O3S — CID 68804762

IUPAC3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(COC)nn12
InChIInChI=1S/C19H19N3O3S/c1-4-15-8-9-17-18(14-7-5-6-13(10-14)11-20)19(26(3,23)24)16(12-25-2)21-22(15)17/h5-10H,4,12H2,1-3H3
InChIKeyLKMSGMJLNUUSDO-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.99
Rot. Bonds5

About 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68804762) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68804762
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(COC)nn12
InChIInChI=1S/C19H19N3O3S/c1-4-15-8-9-17-18(14-7-5-6-13(10-14)11-20)19(26(3,23)24)16(12-25-2)21-22(15)17/h5-10H,4,12H2,1-3H3
InChIKeyLKMSGMJLNUUSDO-UHFFFAOYSA-N
XLogP2.99
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-Cyanophenyl)-7-ethyl-3-(methylsulfonyl)pyrrolo[1,2-b]pyridazin-2-yl trifluoromethanesulfonate
CID 86597479
3-(7-Ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
CID 68802483
Ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68804140
Ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68805653
3-(7-Ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
CID 69306969
3-(12-Ethyl-4,6,6-trihydroxy-6lambda4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
CID 69306997
3-(6-Ethyl-3-hydroxy-1,1-dioxido-2,3-dihydropyrrolo[1,2-b]thieno[2,3-e]pyridazin-9-yl)-benzonitrile
CID 69306999
3-(12-Ethyl-6,6-dihydroxy-4-methoxy-6lambda4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
CID 69307023
3-(12-Ethyl-4-methoxy-6,6-dioxo-6lambda6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
CID 69307025
Ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
CID 69309186
2-(Trimethylsilyl)ethyl 4-(3-cyanophenyl)-7-ethyl-3-(methylsulfonyl)pyrrolo[1,2-b]pyridazine-2-carboxylate
CID 69309249
[4-(3-Cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinate
CID 174497172

Frequently Asked Questions

What is the IUPAC name of 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68804762) is 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(COC)nn12.
What is the InChIKey of 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is LKMSGMJLNUUSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-15-8-9-17-18(14-7-5-6-13(10-14)11-20)19(26(3,23)24)16(12-25-2)21-22(15)17/h5-10H,4,12H2,1-3H3.
What are the key properties of 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 369.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethyl-2-(methoxymethyl)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68804762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).