2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one

C25H20N4O2 — CID 1234259

IUPAC2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
SMILESCCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O2/c1-2-31-20-15-13-19(14-16-20)29-24(18-11-7-4-8-12-18)21-22(17-9-5-3-6-10-17)26-27-25(30)23(21)28-29/h3-16H,2H2,1H3,(H,27,30)
InChIKeyMBSQJBJBAGHWPD-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.84
Rot. Bonds5

About 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one

2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 1234259) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
PubChem CID1234259
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
SMILESCCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O2/c1-2-31-20-15-13-19(14-16-20)29-24(18-11-7-4-8-12-18)21-22(17-9-5-3-6-10-17)26-27-25(30)23(21)28-29/h3-16H,2H2,1H3,(H,27,30)
InChIKeyMBSQJBJBAGHWPD-UHFFFAOYSA-N
XLogP4.84
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one (CID 1234259) is 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one is CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is MBSQJBJBAGHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-2-31-20-15-13-19(14-16-20)29-24(18-11-7-4-8-12-18)21-22(17-9-5-3-6-10-17)26-27-25(30)23(21)28-29/h3-16H,2H2,1H3,(H,27,30).
What are the key properties of 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 408.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 1234259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).