1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride

C17H21ClN2O2 — CID 139079141

IUPAC1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride
SMILESCC(=O)[C@H]1[C@H](c2ccccc2)c2c(C)[nH][nH+]c2C[C@@]1(C)O.[Cl-]
InChIInChI=1S/C17H20N2O2.ClH/c1-10-14-13(19-18-10)9-17(3,21)16(11(2)20)15(14)12-7-5-4-6-8-12;/h4-8,15-16,21H,9H2,1-3H3,(H,18,19);1H/t15-,16+,17-;/m1./s1
InChIKeySCHPYMBWYBJVSO-UNLWNTODSA-N
MW320.82 g/mol
LogP-1.21
Rot. Bonds2

About 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride

1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride (PubChem CID 139079141) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride.

Molecular Properties

Compound Name1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride
PubChem CID139079141
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride
SMILESCC(=O)[C@H]1[C@H](c2ccccc2)c2c(C)[nH][nH+]c2C[C@@]1(C)O.[Cl-]
InChIInChI=1S/C17H20N2O2.ClH/c1-10-14-13(19-18-10)9-17(3,21)16(11(2)20)15(14)12-7-5-4-6-8-12;/h4-8,15-16,21H,9H2,1-3H3,(H,18,19);1H/t15-,16+,17-;/m1./s1
InChIKeySCHPYMBWYBJVSO-UNLWNTODSA-N
XLogP-1.21
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride with MolForge

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Related Compounds

1-[4-(3-Fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 4341541
1-(6-hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)ethanone
CID 3150944
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 3416252
1-[4-(4-Chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 3478916
3,6-Dimethyl-4-phenyl-4,5,6,7-tetrahydro-2hindazole-6-ol
CID 3148951
1-[4-(2-fluorophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 2881931
1-[4-(4-ethylphenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 619619
1-(6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-4,5,6,7-tetrahydro-2H-indazol-5-yl)ethanone
CID 622602
rac-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2H-indazole
CID 838672
rac-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 139085173
1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 1414792
1-[(4R,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 1876992

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride?
The IUPAC name of 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride (CID 139079141) is 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride.
What is the SMILES notation for 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride?
The canonical SMILES for 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride is CC(=O)[C@H]1[C@H](c2ccccc2)c2c(C)[nH][nH+]c2C[C@@]1(C)O.[Cl-].
What is the InChIKey of 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride?
The InChIKey is SCHPYMBWYBJVSO-UNLWNTODSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c1-10-14-13(19-18-10)9-17(3,21)16(11(2)20)15(14)12-7-5-4-6-8-12;/h4-8,15-16,21H,9H2,1-3H3,(H,18,19);1H/t15-,16+,17-;/m1./s1.
What are the key properties of 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride?
1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride has a molecular weight of 320.82 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6R)-6-hydroxy-3,6-dimethyl-4-phenyl-2,4,5,7-tetrahydroindazol-1-ium-5-yl]ethanone chloride is sourced from PubChem (CID 139079141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).