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

C22H22N2O4 — CID 98467685

IUPACbenzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC[C@]1(O)Cc2[nH][nH]c(=O)c2[C@H](c2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-22(27)12-16-18(20(25)24-23-16)17(15-10-6-3-7-11-15)19(22)21(26)28-13-14-8-4-2-5-9-14/h2-11,17,19,27H,12-13H2,1H3,(H2,23,24,25)/t17-,19-,22-/m0/s1
InChIKeyHDAYPYAFBVSIFQ-JLMWRMLUSA-N
MW378.43 g/mol
LogP2.50
Rot. Bonds4

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

benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 98467685) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID98467685
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC[C@]1(O)Cc2[nH][nH]c(=O)c2[C@H](c2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-22(27)12-16-18(20(25)24-23-16)17(15-10-6-3-7-11-15)19(22)21(26)28-13-14-8-4-2-5-9-14/h2-11,17,19,27H,12-13H2,1H3,(H2,23,24,25)/t17-,19-,22-/m0/s1
InChIKeyHDAYPYAFBVSIFQ-JLMWRMLUSA-N
XLogP2.50
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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,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
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
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
CID 98451867
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,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 98467685) is benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is C[C@]1(O)Cc2[nH][nH]c(=O)c2[C@H](c2ccccc2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is HDAYPYAFBVSIFQ-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(27)12-16-18(20(25)24-23-16)17(15-10-6-3-7-11-15)19(22)21(26)28-13-14-8-4-2-5-9-14/h2-11,17,19,27H,12-13H2,1H3,(H2,23,24,25)/t17-,19-,22-/m0/s1.
What are the key properties of benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 98467685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).