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

C15H17FN2O4 — CID 126579259

IUPACpropyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C15H17FN2O4/c1-2-8-21-15(19)12-5-3-4-11(9-16)13(12)10-22-14-6-7-18(20)17-14/h3-7,20H,2,8-10H2,1H3
InChIKeyFUHVPQHRWMWJNS-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.74
Rot. Bonds7

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

propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579259) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579259
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Namepropyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C15H17FN2O4/c1-2-8-21-15(19)12-5-3-4-11(9-16)13(12)10-22-14-6-7-18(20)17-14/h3-7,20H,2,8-10H2,1H3
InChIKeyFUHVPQHRWMWJNS-UHFFFAOYSA-N
XLogP2.74
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.74
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 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579259) is propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is CCCOC(=O)c1cccc(CF)c1COc1ccn(O)n1.
What is the InChIKey of propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is FUHVPQHRWMWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-2-8-21-15(19)12-5-3-4-11(9-16)13(12)10-22-14-6-7-18(20)17-14/h3-7,20H,2,8-10H2,1H3.
What are the key properties of propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 308.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).