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

C16H19FN2O3 — CID 153154652

IUPACpropan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CF)c1COc1ccn(C)n1
InChIInChI=1S/C16H19FN2O3/c1-11(2)22-16(20)13-6-4-5-12(9-17)14(13)10-21-15-7-8-19(3)18-15/h4-8,11H,9-10H2,1-3H3
InChIKeyWBDOXNXJSDLTAI-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.03
Rot. Bonds6

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

propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 153154652) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID153154652
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namepropan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CF)c1COc1ccn(C)n1
InChIInChI=1S/C16H19FN2O3/c1-11(2)22-16(20)13-6-4-5-12(9-17)14(13)10-21-15-7-8-19(3)18-15/h4-8,11H,9-10H2,1-3H3
InChIKeyWBDOXNXJSDLTAI-UHFFFAOYSA-N
XLogP3.03
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (CID 153154652) is propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is CC(C)OC(=O)c1cccc(CF)c1COc1ccn(C)n1.
What is the InChIKey of propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is WBDOXNXJSDLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-11(2)22-16(20)13-6-4-5-12(9-17)14(13)10-21-15-7-8-19(3)18-15/h4-8,11H,9-10H2,1-3H3.
What are the key properties of propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 306.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(fluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 153154652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).