2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C22H22N4O2 — CID 47046542

IUPAC2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1ccccc1-n1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C
InChIInChI=1S/C22H22N4O2/c1-13-8-6-7-9-20(13)26-14(2)10-18(17(26)5)21(27)12-25-22(28)19(11-23)15(3)16(4)24-25/h6-10H,12H2,1-5H3
InChIKeyXJTUWQANAUECCP-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.33
Rot. Bonds4

About 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 47046542) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID47046542
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1ccccc1-n1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C
InChIInChI=1S/C22H22N4O2/c1-13-8-6-7-9-20(13)26-14(2)10-18(17(26)5)21(27)12-25-22(28)19(11-23)15(3)16(4)24-25/h6-10H,12H2,1-5H3
InChIKeyXJTUWQANAUECCP-UHFFFAOYSA-N
XLogP3.33
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 47046542) is 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1ccccc1-n1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is XJTUWQANAUECCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13-8-6-7-9-20(13)26-14(2)10-18(17(26)5)21(27)12-25-22(28)19(11-23)15(3)16(4)24-25/h6-10H,12H2,1-5H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 47046542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).