2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol

C19H20N6O — CID 137092427

IUPAC2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1ccc(N2CC3CNCC3C2)nn1
InChIInChI=1S/C19H20N6O/c26-18-8-15(25-7-1-6-21-25)2-3-16(18)17-4-5-19(23-22-17)24-11-13-9-20-10-14(13)12-24/h1-8,13-14,20,26H,9-12H2
InChIKeyIOOBNJURMOWBJW-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.69
Rot. Bonds3

About 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 137092427) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID137092427
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1ccc(N2CC3CNCC3C2)nn1
InChIInChI=1S/C19H20N6O/c26-18-8-15(25-7-1-6-21-25)2-3-16(18)17-4-5-19(23-22-17)24-11-13-9-20-10-14(13)12-24/h1-8,13-14,20,26H,9-12H2
InChIKeyIOOBNJURMOWBJW-UHFFFAOYSA-N
XLogP1.69
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 137092427) is 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol is Oc1cc(-n2cccn2)ccc1-c1ccc(N2CC3CNCC3C2)nn1.
What is the InChIKey of 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is IOOBNJURMOWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-18-8-15(25-7-1-6-21-25)2-3-16(18)17-4-5-19(23-22-17)24-11-13-9-20-10-14(13)12-24/h1-8,13-14,20,26H,9-12H2.
What are the key properties of 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 348.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 137092427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).