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

C19H24N2O6 — CID 3049331

IUPACethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14,16,24H,5,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m0/s1
InChIKeyJWMBRHXWZASKPP-QOKNQOGYSA-N
MW376.41 g/mol
LogP1.34
Rot. Bonds5

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

ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 3049331) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID3049331
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Nameethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14,16,24H,5,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m0/s1
InChIKeyJWMBRHXWZASKPP-QOKNQOGYSA-N
XLogP1.34
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 3484223
4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3-ethoxy-4-(phenylmethoxy)phenyl)-6-methyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049332
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-6-methyl-4-(4-(phenylmethoxy)phenyl)-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049333
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3,4-dimethoxyphenyl)-6-methyl-, methyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049335
4,4'-[(2,3-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 15993195
4-(3,4-Dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
CID 71570206
4-(3,4-Dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570506
6-(3,4-Dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570659

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 3049331) is ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is JWMBRHXWZASKPP-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14,16,24H,5,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 3049331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).