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

C26H30N2O4 — CID 92670000

IUPACbenzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)(C)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H30N2O4/c1-25(2,3)18-12-10-17(11-13-18)20-21-19(27-28-23(21)29)14-26(4,31)22(20)24(30)32-15-16-8-6-5-7-9-16/h5-13,20,22,31H,14-15H2,1-4H3,(H2,27,28,29)/t20-,22+,26+/m1/s1
InChIKeyOZIJCCMDTWRUDG-QTISVLPJSA-N
MW434.54 g/mol
LogP3.80
Rot. Bonds4

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

benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 92670000) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID92670000
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namebenzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)(C)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H30N2O4/c1-25(2,3)18-12-10-17(11-13-18)20-21-19(27-28-23(21)29)14-26(4,31)22(20)24(30)32-15-16-8-6-5-7-9-16/h5-13,20,22,31H,14-15H2,1-4H3,(H2,27,28,29)/t20-,22+,26+/m1/s1
InChIKeyOZIJCCMDTWRUDG-QTISVLPJSA-N
XLogP3.80
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98467685
benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 92669997
benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 41057200
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
benzyl (4R,5R,6S)-6-hydroxy-6-methyl-4-(3-nitrophenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124776135
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 (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
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
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 92670000) is benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CC(C)(C)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is OZIJCCMDTWRUDG-QTISVLPJSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-25(2,3)18-12-10-17(11-13-18)20-21-19(27-28-23(21)29)14-26(4,31)22(20)24(30)32-15-16-8-6-5-7-9-16/h5-13,20,22,31H,14-15H2,1-4H3,(H2,27,28,29)/t20-,22+,26+/m1/s1.
What are the key properties of benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 92670000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).