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

C13H11F3N2O5 — CID 126579238

IUPACmethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C13H11F3N2O5/c1-21-12(19)8-3-2-4-10(23-13(14,15)16)9(8)7-22-11-5-6-18(20)17-11/h2-6,20H,7H2,1H3
InChIKeyYOJHHSGHQKSKAS-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.38
Rot. Bonds5

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

methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate (PubChem CID 126579238) has the molecular formula C13H11F3N2O5 and a molecular weight of 332.23 g/mol. Its IUPAC name is methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
PubChem CID126579238
Molecular FormulaC13H11F3N2O5
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C13H11F3N2O5/c1-21-12(19)8-3-2-4-10(23-13(14,15)16)9(8)7-22-11-5-6-18(20)17-11/h2-6,20H,7H2,1H3
InChIKeyYOJHHSGHQKSKAS-UHFFFAOYSA-N
XLogP2.38
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.38
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 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate (CID 126579238) is methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate is COC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
The InChIKey is YOJHHSGHQKSKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5/c1-21-12(19)8-3-2-4-10(23-13(14,15)16)9(8)7-22-11-5-6-18(20)17-11/h2-6,20H,7H2,1H3.
What are the key properties of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate has a molecular weight of 332.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 126579238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).