methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate

C23H26N2O6 — CID 97425442

IUPACmethyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(Cc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C23H26N2O6/c1-28-18-11-15(12-19(29-2)22(18)31-4)16(13-20(26)30-3)21-17(24-25-23(21)27)10-14-8-6-5-7-9-14/h5-9,11-12,16H,10,13H2,1-4H3,(H2,24,25,27)/t16-/m1/s1
InChIKeySWGWLSOFONOXJN-MRXNPFEDSA-N
MW426.47 g/mol
LogP3.01
Rot. Bonds9

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

methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 97425442) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID97425442
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(Cc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C23H26N2O6/c1-28-18-11-15(12-19(29-2)22(18)31-4)16(13-20(26)30-3)21-17(24-25-23(21)27)10-14-8-6-5-7-9-14/h5-9,11-12,16H,10,13H2,1-4H3,(H2,24,25,27)/t16-/m1/s1
InChIKeySWGWLSOFONOXJN-MRXNPFEDSA-N
XLogP3.01
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97425650
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
CID 97426262
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424067
methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 97425255
methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 97488968
ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
CID 124890931
methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97426489
methyl 3-(4-hydroxy-3-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 75356615
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate (CID 97425442) is methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate is COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(Cc2ccccc2)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is SWGWLSOFONOXJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-28-18-11-15(12-19(29-2)22(18)31-4)16(13-20(26)30-3)21-17(24-25-23(21)27)10-14-8-6-5-7-9-14/h5-9,11-12,16H,10,13H2,1-4H3,(H2,24,25,27)/t16-/m1/s1.
What are the key properties of methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 426.47 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 97425442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).