7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one

C13H12N4O — CID 6399191

IUPAC7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one
SMILESCc1[nH]nc2c(Cc3ccccc3)n[nH]c(=O)c12
InChIInChI=1S/C13H12N4O/c1-8-11-12(16-14-8)10(15-17-13(11)18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyUPGGLUOZWJPDMM-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.55
Rot. Bonds2

About 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one

7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one (PubChem CID 6399191) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one
PubChem CID6399191
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one
SMILESCc1[nH]nc2c(Cc3ccccc3)n[nH]c(=O)c12
InChIInChI=1S/C13H12N4O/c1-8-11-12(16-14-8)10(15-17-13(11)18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyUPGGLUOZWJPDMM-UHFFFAOYSA-N
XLogP1.55
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one (CID 6399191) is 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one is Cc1[nH]nc2c(Cc3ccccc3)n[nH]c(=O)c12.
What is the InChIKey of 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is UPGGLUOZWJPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-8-11-12(16-14-8)10(15-17-13(11)18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one?
7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 240.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-2,5-dihydropyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 6399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).