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

C15H17N3O4 — CID 124766587

IUPACmethyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2cccnc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C15H17N3O4/c1-15(21)6-9-11(13(19)18-17-9)10(12(15)14(20)22-2)8-4-3-5-16-7-8/h3-5,7,10,12,21H,6H2,1-2H3,(H2,17,18,19)/t10-,12+,15+/m1/s1
InChIKeyIZHULAXPISZQHL-GMXABZIVSA-N
MW303.32 g/mol
LogP0.33
Rot. Bonds2

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

methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 124766587) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID124766587
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2cccnc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C15H17N3O4/c1-15(21)6-9-11(13(19)18-17-9)10(12(15)14(20)22-2)8-4-3-5-16-7-8/h3-5,7,10,12,21H,6H2,1-2H3,(H2,17,18,19)/t10-,12+,15+/m1/s1
InChIKeyIZHULAXPISZQHL-GMXABZIVSA-N
XLogP0.33
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 124766587) is methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)[C@@H]1[C@H](c2cccnc2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is IZHULAXPISZQHL-GMXABZIVSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-15(21)6-9-11(13(19)18-17-9)10(12(15)14(20)22-2)8-4-3-5-16-7-8/h3-5,7,10,12,21H,6H2,1-2H3,(H2,17,18,19)/t10-,12+,15+/m1/s1.
What are the key properties of methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 124766587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).