ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C25H22N4O2 — CID 20791619

IUPACethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3
InChIKeyULQSMFYTTHJVOB-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.03
Rot. Bonds6

About ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791619) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791619
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Nameethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3
InChIKeyULQSMFYTTHJVOB-UHFFFAOYSA-N
XLogP5.03
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791619) is ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is ULQSMFYTTHJVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3.
What are the key properties of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).