methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C16H20N2O6 — CID 96556711

IUPACmethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H20N2O6/c1-8-14(16(21)18-17-8)10(7-13(19)24-4)9-5-11(22-2)15(20)12(6-9)23-3/h5-6,10,20H,7H2,1-4H3,(H2,17,18,21)/t10-/m1/s1
InChIKeyZPDWASVARRTMFI-SNVBAGLBSA-N
MW336.34 g/mol
LogP1.43
Rot. Bonds6

About methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 96556711) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID96556711
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H20N2O6/c1-8-14(16(21)18-17-8)10(7-13(19)24-4)9-5-11(22-2)15(20)12(6-9)23-3/h5-6,10,20H,7H2,1-4H3,(H2,17,18,21)/t10-/m1/s1
InChIKeyZPDWASVARRTMFI-SNVBAGLBSA-N
XLogP1.43
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
CID 71702707
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CID 97264388
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
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ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
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methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 96556711) is methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is ZPDWASVARRTMFI-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-8-14(16(21)18-17-8)10(7-13(19)24-4)9-5-11(22-2)15(20)12(6-9)23-3/h5-6,10,20H,7H2,1-4H3,(H2,17,18,21)/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 336.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 96556711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).