(3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol

C7H10N2O2 — CID 131107074

IUPAC(3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol
SMILESO[C@H]1[C@H]2CN=N[C@H]2C=C[C@H]1O
InChIInChI=1S/C7H10N2O2/c10-6-2-1-5-4(7(6)11)3-8-9-5/h1-2,4-7,10-11H,3H2/t4-,5-,6+,7-/m0/s1
InChIKeyZSWJYXAKZHNWJF-YTLHQDLWSA-N
MW154.17 g/mol
LogP-0.27
Rot. Bonds

About (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol

(3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol (PubChem CID 131107074) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol
PubChem CID131107074
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol
SMILESO[C@H]1[C@H]2CN=N[C@H]2C=C[C@H]1O
InChIInChI=1S/C7H10N2O2/c10-6-2-1-5-4(7(6)11)3-8-9-5/h1-2,4-7,10-11H,3H2/t4-,5-,6+,7-/m0/s1
InChIKeyZSWJYXAKZHNWJF-YTLHQDLWSA-N
XLogP-0.27
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4R)-cyclohex-5-ene-1,2,3,4-tetrol
CID 10057625
(1R,2R,3S,4R)-3-aminocyclohex-5-ene-1,2,4-triol
CID 166449152
(1S,2S,3S,6S)-6-aminocyclohex-4-ene-1,2,3-triol
CID 10486977
cyclobut-3-ene-1,2-diol
CID 12513563
[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride
CID 10943088
(2R,5R)-5-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 121320949
(1S,5S,6S,7R)-6,7-dimethyl-2,3-diazabicyclo[3.2.0]hept-2-ene
CID 15417036
bicyclo[2.2.1]heptane-2,5,7-triol
CID 22290058
ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane
CID 158507898
(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
CID 71215418
(1S,2R,4aR,4bR,8aS,8bS)-1,2,4a,4b,8a,8b-hexahydrobiphenylene-1,2-diol
CID 11332959
(1R,2S,5R)-5-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol
CID 10654329

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol?
The IUPAC name of (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol (CID 131107074) is (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol.
What is the SMILES notation for (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol?
The canonical SMILES for (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol is O[C@H]1[C@H]2CN=N[C@H]2C=C[C@H]1O.
What is the InChIKey of (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol?
The InChIKey is ZSWJYXAKZHNWJF-YTLHQDLWSA-N. The full InChI is InChI=1S/C7H10N2O2/c10-6-2-1-5-4(7(6)11)3-8-9-5/h1-2,4-7,10-11H,3H2/t4-,5-,6+,7-/m0/s1.
What are the key properties of (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol?
(3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol has a molecular weight of 154.17 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-3a,4,5,7a-tetrahydro-3H-indazole-4,5-diol is sourced from PubChem (CID 131107074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).