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

C15H17FN2O4 — CID 126579223

IUPACpropan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C15H17FN2O4/c1-10(2)22-15(19)12-5-3-4-11(8-16)13(12)9-21-14-6-7-18(20)17-14/h3-7,10,20H,8-9H2,1-2H3
InChIKeySGVDOXPQDLJNSP-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.73
Rot. Bonds6

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

propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579223) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579223
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Namepropan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C15H17FN2O4/c1-10(2)22-15(19)12-5-3-4-11(8-16)13(12)9-21-14-6-7-18(20)17-14/h3-7,10,20H,8-9H2,1-2H3
InChIKeySGVDOXPQDLJNSP-UHFFFAOYSA-N
XLogP2.73
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.73
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 propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579223) is propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is CC(C)OC(=O)c1cccc(CF)c1COc1ccn(O)n1.
What is the InChIKey of propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is SGVDOXPQDLJNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-10(2)22-15(19)12-5-3-4-11(8-16)13(12)9-21-14-6-7-18(20)17-14/h3-7,10,20H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 308.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).