methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate

C14H16N2O5 — CID 97265461

IUPACmethyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1oc(C)cc(=O)c1O)c1ccnn1C
InChIInChI=1S/C14H16N2O5/c1-8-6-11(17)13(19)14(21-8)9(7-12(18)20-3)10-4-5-15-16(10)2/h4-6,9,19H,7H2,1-3H3/t9-/m1/s1
InChIKeyRMCBYOWOGNBVHF-SECBINFHSA-N
MW292.29 g/mol
LogP1.08
Rot. Bonds4

About methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate

methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate (PubChem CID 97265461) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
PubChem CID97265461
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1oc(C)cc(=O)c1O)c1ccnn1C
InChIInChI=1S/C14H16N2O5/c1-8-6-11(17)13(19)14(21-8)9(7-12(18)20-3)10-4-5-15-16(10)2/h4-6,9,19H,7H2,1-3H3/t9-/m1/s1
InChIKeyRMCBYOWOGNBVHF-SECBINFHSA-N
XLogP1.08
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
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methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate
CID 97266511
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 71826838
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
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methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265333
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate?
The IUPAC name of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate (CID 97265461) is methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate is COC(=O)C[C@@H](c1oc(C)cc(=O)c1O)c1ccnn1C.
What is the InChIKey of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate?
The InChIKey is RMCBYOWOGNBVHF-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-6-11(17)13(19)14(21-8)9(7-12(18)20-3)10-4-5-15-16(10)2/h4-6,9,19H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate?
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate has a molecular weight of 292.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 97265461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).