(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one

C8H14N2O4 — CID 146166573

IUPAC(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one
SMILESO=C1CCN2[C@H](CO)[C@@H](O)[C@H](O)CN12
InChIInChI=1S/C8H14N2O4/c11-4-5-8(14)6(12)3-10-7(13)1-2-9(5)10/h5-6,8,11-12,14H,1-4H2/t5-,6-,8-/m1/s1
InChIKeyXCUZGUJHCWEHOD-ATRFCDNQSA-N
MW202.21 g/mol
LogP-2.47
Rot. Bonds1

About (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one

(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one (PubChem CID 146166573) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one.

Molecular Properties

Compound Name(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one
PubChem CID146166573
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one
SMILESO=C1CCN2[C@H](CO)[C@@H](O)[C@H](O)CN12
InChIInChI=1S/C8H14N2O4/c11-4-5-8(14)6(12)3-10-7(13)1-2-9(5)10/h5-6,8,11-12,14H,1-4H2/t5-,6-,8-/m1/s1
InChIKeyXCUZGUJHCWEHOD-ATRFCDNQSA-N
XLogP-2.47
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-2.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol
CID 146166683
(2R,3R,4R)-4-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]pyridazine-2,3-diol
CID 146167025
(2S,3S,4S)-1,2-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67860397
(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
(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 42640181
(2R,3R,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol;tungsten
CID 59014492
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686
(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10464837
1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;yttrium
CID 58335936
(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191256
3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
CID 135044377
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 76845224

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one?
The IUPAC name of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one (CID 146166573) is (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one.
What is the SMILES notation for (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one?
The canonical SMILES for (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one is O=C1CCN2[C@H](CO)[C@@H](O)[C@H](O)CN12.
What is the InChIKey of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one?
The InChIKey is XCUZGUJHCWEHOD-ATRFCDNQSA-N. The full InChI is InChI=1S/C8H14N2O4/c11-4-5-8(14)6(12)3-10-7(13)1-2-9(5)10/h5-6,8,11-12,14H,1-4H2/t5-,6-,8-/m1/s1.
What are the key properties of (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one?
(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one has a molecular weight of 202.21 g/mol, XLogP of -2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one is sourced from PubChem (CID 146166573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).