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

C26H31N3O4 — CID 41057200

IUPACbenzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCN(CC)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H31N3O4/c1-4-29(5-2)19-13-11-18(12-14-19)21-22-20(27-28-24(22)30)15-26(3,32)23(21)25(31)33-16-17-9-7-6-8-10-17/h6-14,21,23,32H,4-5,15-16H2,1-3H3,(H2,27,28,30)/t21-,23+,26+/m1/s1
InChIKeyQCRWDEYAJVFLBJ-JJTGBXKASA-N
MW449.55 g/mol
LogP3.35
Rot. Bonds7

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

benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 41057200) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID41057200
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namebenzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCN(CC)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H31N3O4/c1-4-29(5-2)19-13-11-18(12-14-19)21-22-20(27-28-24(22)30)15-26(3,32)23(21)25(31)33-16-17-9-7-6-8-10-17/h6-14,21,23,32H,4-5,15-16H2,1-3H3,(H2,27,28,30)/t21-,23+,26+/m1/s1
InChIKeyQCRWDEYAJVFLBJ-JJTGBXKASA-N
XLogP3.35
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 92669997
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
benzyl (4R,5R,6S)-6-hydroxy-6-methyl-4-(3-nitrophenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124776135
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,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
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
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
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
(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
CID 98451867

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-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-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 41057200) is benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCN(CC)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-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is QCRWDEYAJVFLBJ-JJTGBXKASA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-29(5-2)19-13-11-18(12-14-19)21-22-20(27-28-24(22)30)15-26(3,32)23(21)25(31)33-16-17-9-7-6-8-10-17/h6-14,21,23,32H,4-5,15-16H2,1-3H3,(H2,27,28,30)/t21-,23+,26+/m1/s1.
What are the key properties of benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R,6S)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 41057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).