ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate

C18H18N3O4+ — CID 171635707

IUPACethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate
SMILESCCOC(=O)c1cccc(Oc2cc[n+](O)c(-n3cccn3)c2)c1C
InChIInChI=1S/C18H18N3O4/c1-3-24-18(22)15-6-4-7-16(13(15)2)25-14-8-11-21(23)17(12-14)20-10-5-9-19-20/h4-12,23H,3H2,1-2H3/q+1
InChIKeyPWRBSQFCRBWIDT-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.67
Rot. Bonds5

About ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate

ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate (PubChem CID 171635707) has the molecular formula C18H18N3O4+ and a molecular weight of 340.36 g/mol. Its IUPAC name is ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate
PubChem CID171635707
Molecular FormulaC18H18N3O4+
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Nameethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate
SMILESCCOC(=O)c1cccc(Oc2cc[n+](O)c(-n3cccn3)c2)c1C
InChIInChI=1S/C18H18N3O4/c1-3-24-18(22)15-6-4-7-16(13(15)2)25-14-8-11-21(23)17(12-14)20-10-5-9-19-20/h4-12,23H,3H2,1-2H3/q+1
InChIKeyPWRBSQFCRBWIDT-UHFFFAOYSA-N
XLogP2.67
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate?
The IUPAC name of ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate (CID 171635707) is ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate.
What is the SMILES notation for ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate?
The canonical SMILES for ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate is CCOC(=O)c1cccc(Oc2cc[n+](O)c(-n3cccn3)c2)c1C.
What is the InChIKey of ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate?
The InChIKey is PWRBSQFCRBWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O4/c1-3-24-18(22)15-6-4-7-16(13(15)2)25-14-8-11-21(23)17(12-14)20-10-5-9-19-20/h4-12,23H,3H2,1-2H3/q+1.
What are the key properties of ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate?
ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate has a molecular weight of 340.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate is sourced from PubChem (CID 171635707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).