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

C20H26N2O4 — CID 97182574

IUPACpropan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C20H26N2O4/c1-5-12-6-8-13(9-7-12)15-16-14(21-22-18(16)23)10-20(4,25)17(15)19(24)26-11(2)3/h6-9,11,15,17,25H,5,10H2,1-4H3,(H2,21,22,23)/t15-,17-,20+/m0/s1
InChIKeyNALFAXLZETUAFN-RIFZZMRRSA-N
MW358.44 g/mol
LogP2.27
Rot. Bonds4

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

propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 97182574) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID97182574
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namepropan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C20H26N2O4/c1-5-12-6-8-13(9-7-12)15-16-14(21-22-18(16)23)10-20(4,25)17(15)19(24)26-11(2)3/h6-9,11,15,17,25H,5,10H2,1-4H3,(H2,21,22,23)/t15-,17-,20+/m0/s1
InChIKeyNALFAXLZETUAFN-RIFZZMRRSA-N
XLogP2.27
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182598
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,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
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
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 (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
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
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98467685
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)-4-[4-(diethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 41057200

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of 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) is propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is NALFAXLZETUAFN-RIFZZMRRSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-5-12-6-8-13(9-7-12)15-16-14(21-22-18(16)23)10-20(4,25)17(15)19(24)26-11(2)3/h6-9,11,15,17,25H,5,10H2,1-4H3,(H2,21,22,23)/t15-,17-,20+/m0/s1.
What are the key properties of propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 97182574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).