methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C17H18N2O6 — CID 11895475

IUPACmethyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C17H18N2O6/c1-17(22)6-9-13(15(20)19-18-9)12(14(17)16(21)23-2)8-3-4-10-11(5-8)25-7-24-10/h3-5,12,14,22H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m1/s1
InChIKeyGUCHQXCXUUAWTR-SUYBPPKGSA-N
MW346.34 g/mol
LogP0.66
Rot. Bonds2

About methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 11895475) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID11895475
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C17H18N2O6/c1-17(22)6-9-13(15(20)19-18-9)12(14(17)16(21)23-2)8-3-4-10-11(5-8)25-7-24-10/h3-5,12,14,22H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m1/s1
InChIKeyGUCHQXCXUUAWTR-SUYBPPKGSA-N
XLogP0.66
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 5305978
methyl (4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307507
methyl (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 6484404
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
methyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124766588
methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124766587
ethyl (4R,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7420374
propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182614
ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124826611
propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182598

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 11895475) is methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is GUCHQXCXUUAWTR-SUYBPPKGSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-17(22)6-9-13(15(20)19-18-9)12(14(17)16(21)23-2)8-3-4-10-11(5-8)25-7-24-10/h3-5,12,14,22H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m1/s1.
What are the key properties of methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 11895475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).