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

C18H22N2O6 — CID 124819930

IUPACethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(O)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C18H22N2O6/c1-4-26-17(23)15-13(9-5-6-12(25-3)11(21)7-9)14-10(8-18(15,2)24)19-20-16(14)22/h5-7,13,15,21,24H,4,8H2,1-3H3,(H2,19,20,22)/t13-,15+,18+/m1/s1
InChIKeyWWEOPSIWOFOHFC-XUWXXGDYSA-N
MW362.38 g/mol
LogP1.04
Rot. Bonds4

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

ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 124819930) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID124819930
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Nameethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(O)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C18H22N2O6/c1-4-26-17(23)15-13(9-5-6-12(25-3)11(21)7-9)14-10(8-18(15,2)24)19-20-16(14)22/h5-7,13,15,21,24H,4,8H2,1-3H3,(H2,19,20,22)/t13-,15+,18+/m1/s1
InChIKeyWWEOPSIWOFOHFC-XUWXXGDYSA-N
XLogP1.04
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895463
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
methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 6484404
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,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7422537
prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124720343
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98467685
prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98427797
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 124819930) is ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(O)c2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is WWEOPSIWOFOHFC-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-4-26-17(23)15-13(9-5-6-12(25-3)11(21)7-9)14-10(8-18(15,2)24)19-20-16(14)22/h5-7,13,15,21,24H,4,8H2,1-3H3,(H2,19,20,22)/t13-,15+,18+/m1/s1.
What are the key properties of ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 124819930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).