ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

C15H17FN2O2 — CID 60652879

IUPACethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-20-15(19)9-14-10(2)17-18(11(14)3)13-7-5-12(16)6-8-13/h5-8H,4,9H2,1-3H3
InChIKeyYTOOSNLYDYUVGU-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.73
Rot. Bonds4

About ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 60652879) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID60652879
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nameethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-20-15(19)9-14-10(2)17-18(11(14)3)13-7-5-12(16)6-8-13/h5-8H,4,9H2,1-3H3
InChIKeyYTOOSNLYDYUVGU-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 60652879) is ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is YTOOSNLYDYUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-4-20-15(19)9-14-10(2)17-18(11(14)3)13-7-5-12(16)6-8-13/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 276.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 60652879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).