methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate

C23H24N2O9 — CID 46886497

IUPACmethyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
SMILESCOC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C23H24N2O9/c1-12(26)34-16-9-13(7-8-15(16)29-2)20-19(22(27)24-25(20)23(28)33-6)14-10-17(30-3)21(32-5)18(11-14)31-4/h7-11H,1-6H3,(H,24,27)
InChIKeyGJTNVKFFDDRGKA-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.08
Rot. Bonds7

About methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate

methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (PubChem CID 46886497) has the molecular formula C23H24N2O9 and a molecular weight of 472.45 g/mol. Its IUPAC name is methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
PubChem CID46886497
Molecular FormulaC23H24N2O9
Molecular Weight472.45 g/mol
Exact Mass472.15
IUPAC Namemethyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
SMILESCOC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C23H24N2O9/c1-12(26)34-16-9-13(7-8-15(16)29-2)20-19(22(27)24-25(20)23(28)33-6)14-10-17(30-3)21(32-5)18(11-14)31-4/h7-11H,1-6H3,(H,24,27)
InChIKeyGJTNVKFFDDRGKA-UHFFFAOYSA-N
XLogP3.08
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (CID 46886497) is methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(OC(C)=O)c1.
What is the InChIKey of methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The InChIKey is GJTNVKFFDDRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O9/c1-12(26)34-16-9-13(7-8-15(16)29-2)20-19(22(27)24-25(20)23(28)33-6)14-10-17(30-3)21(32-5)18(11-14)31-4/h7-11H,1-6H3,(H,24,27).
What are the key properties of methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate has a molecular weight of 472.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetyloxy-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 46886497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).