methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate

C20H19FN2O5S — CID 97266511

IUPACmethyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1oc(CSc2ccccc2F)cc(=O)c1O)c1ccnn1C
InChIInChI=1S/C20H19FN2O5S/c1-23-15(7-8-22-23)13(10-18(25)27-2)20-19(26)16(24)9-12(28-20)11-29-17-6-4-3-5-14(17)21/h3-9,13,26H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyRZITUBSCKAGJJF-CYBMUJFWSA-N
MW418.45 g/mol
LogP3.21
Rot. Bonds7

About methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate

methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate (PubChem CID 97266511) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate
PubChem CID97266511
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Namemethyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1oc(CSc2ccccc2F)cc(=O)c1O)c1ccnn1C
InChIInChI=1S/C20H19FN2O5S/c1-23-15(7-8-22-23)13(10-18(25)27-2)20-19(26)16(24)9-12(28-20)11-29-17-6-4-3-5-14(17)21/h3-9,13,26H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyRZITUBSCKAGJJF-CYBMUJFWSA-N
XLogP3.21
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266310
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
CID 71704691
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 97265461
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97263429
methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
CID 91973157

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate?
The IUPAC name of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate (CID 97266511) is methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate is COC(=O)C[C@@H](c1oc(CSc2ccccc2F)cc(=O)c1O)c1ccnn1C.
What is the InChIKey of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate?
The InChIKey is RZITUBSCKAGJJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-23-15(7-8-22-23)13(10-18(25)27-2)20-19(26)16(24)9-12(28-20)11-29-17-6-4-3-5-14(17)21/h3-9,13,26H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate?
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate has a molecular weight of 418.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 97266511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).