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

C18H22N2O5 — CID 7307501

IUPACmethyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H22N2O5/c1-4-25-11-7-5-10(6-8-11)13-14-12(19-20-16(14)21)9-18(2,23)15(13)17(22)24-3/h5-8,13,15,23H,4,9H2,1-3H3,(H2,19,20,21)/t13-,15+,18-/m0/s1
InChIKeyJFJIGPZKTYYUGM-JOQOYGCGSA-N
MW346.38 g/mol
LogP1.33
Rot. Bonds4

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

methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 7307501) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID7307501
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H22N2O5/c1-4-25-11-7-5-10(6-8-11)13-14-12(19-20-16(14)21)9-18(2,23)15(13)17(22)24-3/h5-8,13,15,23H,4,9H2,1-3H3,(H2,19,20,21)/t13-,15+,18-/m0/s1
InChIKeyJFJIGPZKTYYUGM-JOQOYGCGSA-N
XLogP1.33
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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 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,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
propan-2-yl (4R,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98829836
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
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
propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182574
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 7307501) is methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is JFJIGPZKTYYUGM-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-25-11-7-5-10(6-8-11)13-14-12(19-20-16(14)21)9-18(2,23)15(13)17(22)24-3/h5-8,13,15,23H,4,9H2,1-3H3,(H2,19,20,21)/t13-,15+,18-/m0/s1.
What are the key properties of methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 7307501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).