(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one

C12H20N2O3 — CID 11010076

IUPAC(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC1(C)OC[C@H]([C@H]2CC(=O)N3CCCCN23)O1
InChIInChI=1S/C12H20N2O3/c1-12(2)16-8-10(17-12)9-7-11(15)14-6-4-3-5-13(9)14/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyAGRIVVMIXPGVLE-NXEZZACHSA-N
MW240.30 g/mol
LogP0.75
Rot. Bonds1

About (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one

(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 11010076) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID11010076
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC1(C)OC[C@H]([C@H]2CC(=O)N3CCCCN23)O1
InChIInChI=1S/C12H20N2O3/c1-12(2)16-8-10(17-12)9-7-11(15)14-6-4-3-5-13(9)14/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyAGRIVVMIXPGVLE-NXEZZACHSA-N
XLogP0.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one (CID 11010076) is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one is CC1(C)OC[C@H]([C@H]2CC(=O)N3CCCCN23)O1.
What is the InChIKey of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is AGRIVVMIXPGVLE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2)16-8-10(17-12)9-7-11(15)14-6-4-3-5-13(9)14/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 240.30 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 11010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).