propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate

C15H15F3N2O4 — CID 126579366

IUPACpropyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C15H15F3N2O4/c1-2-8-23-14(21)10-4-3-5-12(15(16,17)18)11(10)9-24-13-6-7-20(22)19-13/h3-7,22H,2,8-9H2,1H3
InChIKeyBDEMLPIZQZUQPS-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.29
Rot. Bonds6

About propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate

propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate (PubChem CID 126579366) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate
PubChem CID126579366
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Namepropyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C15H15F3N2O4/c1-2-8-23-14(21)10-4-3-5-12(15(16,17)18)11(10)9-24-13-6-7-20(22)19-13/h3-7,22H,2,8-9H2,1H3
InChIKeyBDEMLPIZQZUQPS-UHFFFAOYSA-N
XLogP3.29
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate (CID 126579366) is propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate is CCCOC(=O)c1cccc(C(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
The InChIKey is BDEMLPIZQZUQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-2-8-23-14(21)10-4-3-5-12(15(16,17)18)11(10)9-24-13-6-7-20(22)19-13/h3-7,22H,2,8-9H2,1H3.
What are the key properties of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate has a molecular weight of 344.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126579366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).