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

C13H19ClN4O — CID 104922079

IUPAC5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-3-one
SMILESCCCn1ncc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O/c1-2-4-18-13(19)12(14)11(8-16-18)17-5-3-9-6-15-7-10(9)17/h8-10,15H,2-7H2,1H3/t9-,10+/m0/s1
InChIKeyUQTGUJZBHMPEAX-VHSXEESVSA-N
MW282.77 g/mol
LogP1.10
Rot. Bonds3

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

5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-3-one (PubChem CID 104922079) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 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-propylpyridazin-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-propylpyridazin-3-one
PubChem CID104922079
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-3-one
SMILESCCCn1ncc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O/c1-2-4-18-13(19)12(14)11(8-16-18)17-5-3-9-6-15-7-10(9)17/h8-10,15H,2-7H2,1H3/t9-,10+/m0/s1
InChIKeyUQTGUJZBHMPEAX-VHSXEESVSA-N
XLogP1.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.10
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-propylpyridazin-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-methylpyridazin-3-one
CID 104922064
4-chloro-5-[4-(ethylamino)piperidin-1-yl]-2-propylpyridazin-3-one
CID 114443611
1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid
CID 114445817
5-(3-aminoazetidin-1-yl)-4-chloro-2-propylpyridazin-3-one
CID 114445742
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
4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one
CID 114446178
3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 156604623
5-[3-(aminomethyl)piperidin-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 114444360
4-chloro-2-propyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
CID 114446541
2-butyl-4-chloro-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445759
(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 131182459
4-chloro-5-[ethyl(piperidin-3-yl)amino]-2-propylpyridazin-3-one
CID 114445120

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-propylpyridazin-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-propylpyridazin-3-one (CID 104922079) is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-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-propylpyridazin-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-propylpyridazin-3-one is CCCn1ncc(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-propylpyridazin-3-one?
The InChIKey is UQTGUJZBHMPEAX-VHSXEESVSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-2-4-18-13(19)12(14)11(8-16-18)17-5-3-9-6-15-7-10(9)17/h8-10,15H,2-7H2,1H3/t9-,10+/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-propylpyridazin-3-one?
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-3-one has a molecular weight of 282.77 g/mol, XLogP of 1.10, 3 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-propylpyridazin-3-one is sourced from PubChem (CID 104922079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).