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

C16H16F2N2O3 — CID 55505460

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C16H16F2N2O3/c1-10-7-11(2)20(19-10)6-5-16(22)23-9-15(21)13-8-12(17)3-4-14(13)18/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyRVOOGSOAWOAHTE-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.59
Rot. Bonds6

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

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55505460) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55505460
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C16H16F2N2O3/c1-10-7-11(2)20(19-10)6-5-16(22)23-9-15(21)13-8-12(17)3-4-14(13)18/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyRVOOGSOAWOAHTE-UHFFFAOYSA-N
XLogP2.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55505460) is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)c2cc(F)ccc2F)n1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is RVOOGSOAWOAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-10-7-11(2)20(19-10)6-5-16(22)23-9-15(21)13-8-12(17)3-4-14(13)18/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 322.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55505460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).