methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C18H22N2O6 — CID 6484404

IUPACmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOc1cc(C2c3c([nH][nH]c3=O)CC(C)(O)C2C(=O)OC)ccc1O
InChIInChI=1S/C18H22N2O6/c1-4-26-12-7-9(5-6-11(12)21)13-14-10(19-20-16(14)22)8-18(2,24)15(13)17(23)25-3/h5-7,13,15,21,24H,4,8H2,1-3H3,(H2,19,20,22)
InChIKeyBZSJGXXUXHBPLL-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.04
Rot. Bonds4

About methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 6484404) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID6484404
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namemethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOc1cc(C2c3c([nH][nH]c3=O)CC(C)(O)C2C(=O)OC)ccc1O
InChIInChI=1S/C18H22N2O6/c1-4-26-12-7-9(5-6-11(12)21)13-14-10(19-20-16(14)22)8-18(2,24)15(13)17(23)25-3/h5-7,13,15,21,24H,4,8H2,1-3H3,(H2,19,20,22)
InChIKeyBZSJGXXUXHBPLL-UHFFFAOYSA-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 methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-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

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,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)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124819930
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 (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-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 5305978
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
methyl (4S,5R,6S)-4-(3-bromophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7309508
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 6484404) is methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOc1cc(C2c3c([nH][nH]c3=O)CC(C)(O)C2C(=O)OC)ccc1O.
What is the InChIKey of methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is BZSJGXXUXHBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-4-26-12-7-9(5-6-11(12)21)13-14-10(19-20-16(14)22)8-18(2,24)15(13)17(23)25-3/h5-7,13,15,21,24H,4,8H2,1-3H3,(H2,19,20,22).
What are the key properties of methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-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 methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 6484404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).