ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate

C18H22N2O4 — CID 3049339

IUPACethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH]n(C)c2=O)C[C@]1(C)O
InChIInChI=1S/C18H22N2O4/c1-4-24-17(22)15-13(11-8-6-5-7-9-11)14-12(10-18(15,2)23)19-20(3)16(14)21/h5-9,13,15,19,23H,4,10H2,1-3H3/t13-,15-,18-/m0/s1
InChIKeyMOWSFNJEZAADQZ-YEWWUXTCSA-N
MW330.38 g/mol
LogP1.33
Rot. Bonds3

About ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate

ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate (PubChem CID 3049339) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
PubChem CID3049339
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH]n(C)c2=O)C[C@]1(C)O
InChIInChI=1S/C18H22N2O4/c1-4-24-17(22)15-13(11-8-6-5-7-9-11)14-12(10-18(15,2)23)19-20(3)16(14)21/h5-9,13,15,19,23H,4,10H2,1-3H3/t13-,15-,18-/m0/s1
InChIKeyMOWSFNJEZAADQZ-YEWWUXTCSA-N
XLogP1.33
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate (CID 3049339) is ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH]n(C)c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
The InChIKey is MOWSFNJEZAADQZ-YEWWUXTCSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-17(22)15-13(11-8-6-5-7-9-11)14-12(10-18(15,2)23)19-20(3)16(14)21/h5-9,13,15,19,23H,4,10H2,1-3H3/t13-,15-,18-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 3049339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).