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

C17H22N2O6 — CID 71709414

IUPACmethyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1OC)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H22N2O6/c1-9-14(17(21)19-18-9)11(8-13(20)23-3)10-6-7-12(22-2)16(25-5)15(10)24-4/h6-7,11H,8H2,1-5H3,(H2,18,19,21)
InChIKeyRNTCODHXVWYJND-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.73
Rot. Bonds7

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

methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 71709414) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID71709414
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1OC)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H22N2O6/c1-9-14(17(21)19-18-9)11(8-13(20)23-3)10-6-7-12(22-2)16(25-5)15(10)24-4/h6-7,11H,8H2,1-5H3,(H2,18,19,21)
InChIKeyRNTCODHXVWYJND-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate (CID 71709414) is methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)c(OC)c1OC)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is RNTCODHXVWYJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-9-14(17(21)19-18-9)11(8-13(20)23-3)10-6-7-12(22-2)16(25-5)15(10)24-4/h6-7,11H,8H2,1-5H3,(H2,18,19,21).
What are the key properties of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-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 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 71709414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).