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

C11H15ClN4O — CID 104922064

IUPAC5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1=O
InChIInChI=1S/C11H15ClN4O/c1-15-11(17)10(12)9(6-14-15)16-3-2-7-4-13-5-8(7)16/h6-8,13H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyOHHOXSSDPQOAHS-JGVFFNPUSA-N
MW254.72 g/mol
LogP0.23
Rot. Bonds1

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

5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 104922064) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one
PubChem CID104922064
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1=O
InChIInChI=1S/C11H15ClN4O/c1-15-11(17)10(12)9(6-14-15)16-3-2-7-4-13-5-8(7)16/h6-8,13H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyOHHOXSSDPQOAHS-JGVFFNPUSA-N
XLogP0.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 14910722
(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 131182459
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
4-chloro-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 17088020
(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 154908067
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693
4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 172904721
5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 129378359
5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 114447140
4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 47281084
4-chloro-5-[6-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905838

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one (CID 104922064) is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1=O.
What is the InChIKey of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is OHHOXSSDPQOAHS-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-15-11(17)10(12)9(6-14-15)16-3-2-7-4-13-5-8(7)16/h6-8,13H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one?
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 104922064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).