methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

C13H13FN2O5 — CID 126575697

IUPACmethyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(OCF)c1COc1ccn(O)n1
InChIInChI=1S/C13H13FN2O5/c1-19-13(17)9-3-2-4-11(21-8-14)10(9)7-20-12-5-6-16(18)15-12/h2-6,18H,7-8H2,1H3
InChIKeyPCTBTDKMJKTJPK-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.79
Rot. Bonds6

About methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126575697) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126575697
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(OCF)c1COc1ccn(O)n1
InChIInChI=1S/C13H13FN2O5/c1-19-13(17)9-3-2-4-11(21-8-14)10(9)7-20-12-5-6-16(18)15-12/h2-6,18H,7-8H2,1H3
InChIKeyPCTBTDKMJKTJPK-UHFFFAOYSA-N
XLogP1.79
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126575697) is methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(OCF)c1COc1ccn(O)n1.
What is the InChIKey of methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is PCTBTDKMJKTJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-19-13(17)9-3-2-4-11(21-8-14)10(9)7-20-12-5-6-16(18)15-12/h2-6,18H,7-8H2,1H3.
What are the key properties of methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 296.25 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).