(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one

C8H15N2O4+ — CID 146167184

IUPAC(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one
SMILESO=C1CC[NH+]2C[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C8H14N2O4/c11-4-5-8(14)6(12)3-9-2-1-7(13)10(5)9/h5-6,8,11-12,14H,1-4H2/p+1/t5-,6-,8-/m1/s1
InChIKeyLKFZLUHIGCUEGY-ATRFCDNQSA-O
MW203.22 g/mol
LogP-3.89
Rot. Bonds1

About (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one

(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one (PubChem CID 146167184) has the molecular formula C8H15N2O4+ and a molecular weight of 203.22 g/mol. Its IUPAC name is (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one.

Molecular Properties

Compound Name(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one
PubChem CID146167184
Molecular FormulaC8H15N2O4+
Molecular Weight203.22 g/mol
Exact Mass203.10
IUPAC Name(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one
SMILESO=C1CC[NH+]2C[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C8H14N2O4/c11-4-5-8(14)6(12)3-9-2-1-7(13)10(5)9/h5-6,8,11-12,14H,1-4H2/p+1/t5-,6-,8-/m1/s1
InChIKeyLKFZLUHIGCUEGY-ATRFCDNQSA-O
XLogP-3.89
TPSA85.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-3.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one?
The IUPAC name of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one (CID 146167184) is (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one.
What is the SMILES notation for (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one?
The canonical SMILES for (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one is O=C1CC[NH+]2C[C@@H](O)[C@H](O)[C@@H](CO)N12.
What is the InChIKey of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one?
The InChIKey is LKFZLUHIGCUEGY-ATRFCDNQSA-O. The full InChI is InChI=1S/C8H14N2O4/c11-4-5-8(14)6(12)3-9-2-1-7(13)10(5)9/h5-6,8,11-12,14H,1-4H2/p+1/t5-,6-,8-/m1/s1.
What are the key properties of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one?
(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one has a molecular weight of 203.22 g/mol, XLogP of -3.89, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one is sourced from PubChem (CID 146167184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).