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

C17H20N2O4 — CID 3049330

IUPACethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C17H20N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,12,14,22H,3,9H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m0/s1
InChIKeyBQTVUFVSWJPWQV-JDFRZJQESA-N
MW316.36 g/mol
LogP1.32
Rot. Bonds3

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

ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 3049330) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID3049330
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C17H20N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,12,14,22H,3,9H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m0/s1
InChIKeyBQTVUFVSWJPWQV-JDFRZJQESA-N
XLogP1.32
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 3049330) is ethyl (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 ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is BQTVUFVSWJPWQV-JDFRZJQESA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,12,14,22H,3,9H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (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 316.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 3049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).