(6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate

C21H16N2O2 — CID 10314426

IUPAC(6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ncccc12
InChIInChI=1S/C21H16N2O2/c1-15(24)25-21-18-13-8-14-22-23(18)20(17-11-6-3-7-12-17)19(21)16-9-4-2-5-10-16/h2-14H,1H3
InChIKeyIQWJITMJTXMVPQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.59
Rot. Bonds3

About (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate

(6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate (PubChem CID 10314426) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate.

Molecular Properties

Compound Name(6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate
PubChem CID10314426
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ncccc12
InChIInChI=1S/C21H16N2O2/c1-15(24)25-21-18-13-8-14-22-23(18)20(17-11-6-3-7-12-17)19(21)16-9-4-2-5-10-16/h2-14H,1H3
InChIKeyIQWJITMJTXMVPQ-UHFFFAOYSA-N
XLogP4.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate?
The IUPAC name of (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate (CID 10314426) is (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate.
What is the SMILES notation for (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate?
The canonical SMILES for (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate is CC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ncccc12.
What is the InChIKey of (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate?
The InChIKey is IQWJITMJTXMVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-15(24)25-21-18-13-8-14-22-23(18)20(17-11-6-3-7-12-17)19(21)16-9-4-2-5-10-16/h2-14H,1H3.
What are the key properties of (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate?
(6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate has a molecular weight of 328.37 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diphenylpyrrolo[1,2-b]pyridazin-5-yl) acetate is sourced from PubChem (CID 10314426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).