methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate

C18H16N2O5 — CID 155551305

IUPACmethyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C)cc1
InChIInChI=1S/C18H16N2O5/c1-9-14(10-3-5-11(6-4-10)18(24)25-2)15(20-19-9)12-7-8-13(21)17(23)16(12)22/h3-8,21-23H,1-2H3,(H,19,20)
InChIKeySDWHFYHMXDPCHU-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.96
Rot. Bonds3

About methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate

methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate (PubChem CID 155551305) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate
PubChem CID155551305
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namemethyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C)cc1
InChIInChI=1S/C18H16N2O5/c1-9-14(10-3-5-11(6-4-10)18(24)25-2)15(20-19-9)12-7-8-13(21)17(23)16(12)22/h3-8,21-23H,1-2H3,(H,19,20)
InChIKeySDWHFYHMXDPCHU-UHFFFAOYSA-N
XLogP2.96
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate (CID 155551305) is methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate is COC(=O)c1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C)cc1.
What is the InChIKey of methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate?
The InChIKey is SDWHFYHMXDPCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-9-14(10-3-5-11(6-4-10)18(24)25-2)15(20-19-9)12-7-8-13(21)17(23)16(12)22/h3-8,21-23H,1-2H3,(H,19,20).
What are the key properties of methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate?
methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate has a molecular weight of 340.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate is sourced from PubChem (CID 155551305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).