4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

C25H27N3O2 — CID 10046621

IUPAC4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-c2nnc(C)c3c(C)n(-c4ccc(OCC)cc4)c(C)c23)cc1
InChIInChI=1S/C25H27N3O2/c1-6-29-21-12-8-19(9-13-21)25-24-18(5)28(17(4)23(24)16(3)26-27-25)20-10-14-22(15-11-20)30-7-2/h8-15H,6-7H2,1-5H3
InChIKeyZGWYLQITYWVNNW-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.81
Rot. Bonds6

About 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (PubChem CID 10046621) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.

Molecular Properties

Compound Name4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
PubChem CID10046621
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-c2nnc(C)c3c(C)n(-c4ccc(OCC)cc4)c(C)c23)cc1
InChIInChI=1S/C25H27N3O2/c1-6-29-21-12-8-19(9-13-21)25-24-18(5)28(17(4)23(24)16(3)26-27-25)20-10-14-22(15-11-20)30-7-2/h8-15H,6-7H2,1-5H3
InChIKeyZGWYLQITYWVNNW-UHFFFAOYSA-N
XLogP5.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The IUPAC name of 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (CID 10046621) is 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The canonical SMILES for 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is CCOc1ccc(-c2nnc(C)c3c(C)n(-c4ccc(OCC)cc4)c(C)c23)cc1.
What is the InChIKey of 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The InChIKey is ZGWYLQITYWVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-6-29-21-12-8-19(9-13-21)25-24-18(5)28(17(4)23(24)16(3)26-27-25)20-10-14-22(15-11-20)30-7-2/h8-15H,6-7H2,1-5H3.
What are the key properties of 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine has a molecular weight of 401.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 10046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).