[2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C16H17FN2O3 — CID 55506345

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H17FN2O3/c1-11-9-12(2)19(18-11)8-7-16(21)22-10-15(20)13-3-5-14(17)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyTVMNBSLSZOZLFO-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.46
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55506345) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55506345
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H17FN2O3/c1-11-9-12(2)19(18-11)8-7-16(21)22-10-15(20)13-3-5-14(17)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyTVMNBSLSZOZLFO-UHFFFAOYSA-N
XLogP2.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55506345) is [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is TVMNBSLSZOZLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-11-9-12(2)19(18-11)8-7-16(21)22-10-15(20)13-3-5-14(17)6-4-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 304.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55506345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).