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

C15H18N2O5 — CID 7422537

IUPACethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccco2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C15H18N2O5/c1-3-21-14(19)12-11(9-5-4-6-22-9)10-8(7-15(12,2)20)16-17-13(10)18/h4-6,11-12,20H,3,7H2,1-2H3,(H2,16,17,18)/t11-,12+,15-/m1/s1
InChIKeyHORJLKMTPAQIGI-TYNCELHUSA-N
MW306.32 g/mol
LogP0.91
Rot. Bonds3

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

ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 7422537) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID7422537
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccco2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C15H18N2O5/c1-3-21-14(19)12-11(9-5-4-6-22-9)10-8(7-15(12,2)20)16-17-13(10)18/h4-6,11-12,20H,3,7H2,1-2H3,(H2,16,17,18)/t11-,12+,15-/m1/s1
InChIKeyHORJLKMTPAQIGI-TYNCELHUSA-N
XLogP0.91
TPSA108.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 7422537) is ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccco2)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is HORJLKMTPAQIGI-TYNCELHUSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-21-14(19)12-11(9-5-4-6-22-9)10-8(7-15(12,2)20)16-17-13(10)18/h4-6,11-12,20H,3,7H2,1-2H3,(H2,16,17,18)/t11-,12+,15-/m1/s1.
What are the key properties of ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 7422537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).