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

C25H28N2O4 — CID 92669997

IUPACbenzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O4/c1-15(2)17-9-11-18(12-10-17)20-21-19(26-27-23(21)28)13-25(3,30)22(20)24(29)31-14-16-7-5-4-6-8-16/h4-12,15,20,22,30H,13-14H2,1-3H3,(H2,26,27,28)/t20-,22-,25+/m1/s1
InChIKeyDGOHFJNZQHXKBT-LFAGZIFBSA-N
MW420.51 g/mol
LogP3.62
Rot. Bonds5

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

benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 92669997) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID92669997
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namebenzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O4/c1-15(2)17-9-11-18(12-10-17)20-21-19(26-27-23(21)28)13-25(3,30)22(20)24(29)31-14-16-7-5-4-6-8-16/h4-12,15,20,22,30H,13-14H2,1-3H3,(H2,26,27,28)/t20-,22-,25+/m1/s1
InChIKeyDGOHFJNZQHXKBT-LFAGZIFBSA-N
XLogP3.62
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.62
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,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 92670000
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
benzyl (4R,5R,6S)-6-hydroxy-6-methyl-4-(3-nitrophenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124776135
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
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,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 (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182574
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,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98427797
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 (4R,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98829836

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of 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) is benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CC(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,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is DGOHFJNZQHXKBT-LFAGZIFBSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15(2)17-9-11-18(12-10-17)20-21-19(26-27-23(21)28)13-25(3,30)22(20)24(29)31-14-16-7-5-4-6-8-16/h4-12,15,20,22,30H,13-14H2,1-3H3,(H2,26,27,28)/t20-,22-,25+/m1/s1.
What are the key properties of benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 92669997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).