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

C17H22N2O6 — CID 96557677

IUPACmethyl (3S)-3-(3-methyl-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(C)[nH][nH]c1=O
InChIInChI=1S/C17H22N2O6/c1-9-15(17(21)19-18-9)11(8-14(20)24-4)10-6-12(22-2)16(25-5)13(7-10)23-3/h6-7,11H,8H2,1-5H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyNHGISEMRBQAYRW-NSHDSACASA-N
MW350.37 g/mol
LogP1.73
Rot. Bonds7

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

methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 96557677) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID96557677
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl (3S)-3-(3-methyl-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(C)[nH][nH]c1=O
InChIInChI=1S/C17H22N2O6/c1-9-15(17(21)19-18-9)11(8-14(20)24-4)10-6-12(22-2)16(25-5)13(7-10)23-3/h6-7,11H,8H2,1-5H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyNHGISEMRBQAYRW-NSHDSACASA-N
XLogP1.73
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97265716
methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71755243
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
CID 71702707
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
CID 102565052
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate (CID 96557677) is methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-methyl-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(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is NHGISEMRBQAYRW-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O6/c1-9-15(17(21)19-18-9)11(8-14(20)24-4)10-6-12(22-2)16(25-5)13(7-10)23-3/h6-7,11H,8H2,1-5H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 350.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 96557677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).