1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole

C8H12N2O3S — CID 166796743

IUPAC1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole
SMILESCS(=O)(=O)c1nn(O)c2c1CCCC2
InChIInChI=1S/C8H12N2O3S/c1-14(12,13)8-6-4-2-3-5-7(6)10(11)9-8/h11H,2-5H2,1H3
InChIKeyQZJGCFKJMTVJKU-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.40
Rot. Bonds1

About 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole

1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole (PubChem CID 166796743) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole
PubChem CID166796743
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole
SMILESCS(=O)(=O)c1nn(O)c2c1CCCC2
InChIInChI=1S/C8H12N2O3S/c1-14(12,13)8-6-4-2-3-5-7(6)10(11)9-8/h11H,2-5H2,1H3
InChIKeyQZJGCFKJMTVJKU-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-hydroxy-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 137399513
3-ethynyl-1-hydroxy-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 166796847
(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride
CID 84706764
N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 60511744
2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole
CID 21251011
2-methyl-4-methylsulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 83856398
N-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)benzenesulfonamide
CID 140554701
3-iodo-1-methyl-4,5,6,7-tetrahydroindazole
CID 71280279
N-[2-(methanesulfonamido)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 51122191
1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618890
4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
CID 83856400
2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride
CID 165452858

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole (CID 166796743) is 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole is CS(=O)(=O)c1nn(O)c2c1CCCC2.
What is the InChIKey of 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole?
The InChIKey is QZJGCFKJMTVJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-14(12,13)8-6-4-2-3-5-7(6)10(11)9-8/h11H,2-5H2,1H3.
What are the key properties of 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole?
1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole has a molecular weight of 216.26 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 166796743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).