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

C13H19ClN4O2 — CID 114446133

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CC3CNCC3C2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O2/c1-20-3-2-18-13(19)12(14)11(6-16-18)17-7-9-4-15-5-10(9)8-17/h6,9-10,15H,2-5,7-8H2,1H3
InChIKeyQSFAXFDUPMZDJS-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.20
Rot. Bonds4

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

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114446133) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114446133
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CC3CNCC3C2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O2/c1-20-3-2-18-13(19)12(14)11(6-16-18)17-7-9-4-15-5-10(9)8-17/h6,9-10,15H,2-5,7-8H2,1H3
InChIKeyQSFAXFDUPMZDJS-UHFFFAOYSA-N
XLogP0.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446142
4-chloro-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444903
4,5-dichloro-2-(2-methoxyethyl)pyridazin-3-one
CID 66864935
4-chloro-2-(2-methoxyethyl)-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]pyridazin-3-one
CID 104922040
5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-4-chloro-2-(2-methoxyethyl)pyridazin-3-one
CID 114447078
5-(3-aminoazetidin-1-yl)-4-chloro-2-propylpyridazin-3-one
CID 114445742
4-chloro-2-(2-methoxyethyl)-5-[2-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114446982
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 104922079
4-chloro-2-(2-hydroxyethyl)-5-(3-piperazin-1-ylazetidin-1-yl)pyridazin-3-one
CID 114446079
2-butyl-4-chloro-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445759
4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114630307
4-chloro-5-[(2-ethylcyclopropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 113236547

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one (CID 114446133) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(N2CC3CNCC3C2)c(Cl)c1=O.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is QSFAXFDUPMZDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-20-3-2-18-13(19)12(14)11(6-16-18)17-7-9-4-15-5-10(9)8-17/h6,9-10,15H,2-5,7-8H2,1H3.
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 298.77 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-chloro-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114446133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).