methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate

C15H17FN2O2 — CID 163289728

IUPACmethyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1cc(-c2cc(C)cc(F)c2)n(C)n1
InChIInChI=1S/C15H17FN2O2/c1-10-6-11(8-12(16)7-10)14-9-13(17-18(14)2)4-5-15(19)20-3/h6-9H,4-5H2,1-3H3
InChIKeyATOKPEWNRWAGNG-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.64
Rot. Bonds4

About methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate

methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate (PubChem CID 163289728) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate
PubChem CID163289728
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1cc(-c2cc(C)cc(F)c2)n(C)n1
InChIInChI=1S/C15H17FN2O2/c1-10-6-11(8-12(16)7-10)14-9-13(17-18(14)2)4-5-15(19)20-3/h6-9H,4-5H2,1-3H3
InChIKeyATOKPEWNRWAGNG-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate (CID 163289728) is methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate is COC(=O)CCc1cc(-c2cc(C)cc(F)c2)n(C)n1.
What is the InChIKey of methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate?
The InChIKey is ATOKPEWNRWAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-10-6-11(8-12(16)7-10)14-9-13(17-18(14)2)4-5-15(19)20-3/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate?
methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate has a molecular weight of 276.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate is sourced from PubChem (CID 163289728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).