methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate

C13H13FN2O2 — CID 59290381

IUPACmethyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(-c2cnn(C)c2)c1
InChIInChI=1S/C13H13FN2O2/c1-16-8-10(7-15-16)11-5-9(3-4-12(11)14)6-13(17)18-2/h3-5,7-8H,6H2,1-2H3
InChIKeyIBLZDNJDFQIHTL-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.94
Rot. Bonds3

About methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate

methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate (PubChem CID 59290381) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate
PubChem CID59290381
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(-c2cnn(C)c2)c1
InChIInChI=1S/C13H13FN2O2/c1-16-8-10(7-15-16)11-5-9(3-4-12(11)14)6-13(17)18-2/h3-5,7-8H,6H2,1-2H3
InChIKeyIBLZDNJDFQIHTL-UHFFFAOYSA-N
XLogP1.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate?
The IUPAC name of methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate (CID 59290381) is methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate is COC(=O)Cc1ccc(F)c(-c2cnn(C)c2)c1.
What is the InChIKey of methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate?
The InChIKey is IBLZDNJDFQIHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-16-8-10(7-15-16)11-5-9(3-4-12(11)14)6-13(17)18-2/h3-5,7-8H,6H2,1-2H3.
What are the key properties of methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate?
methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate has a molecular weight of 248.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]acetate is sourced from PubChem (CID 59290381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).