ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate

C14H14F2N2O2 — CID 162398236

IUPACethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(-n2cccn2)ccc1C
InChIInChI=1S/C14H14F2N2O2/c1-3-20-13(19)14(15,16)12-9-11(6-5-10(12)2)18-8-4-7-17-18/h4-9H,3H2,1-2H3
InChIKeyLNKUVUJSKFNNGH-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate

ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate (PubChem CID 162398236) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate
PubChem CID162398236
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Nameethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(-n2cccn2)ccc1C
InChIInChI=1S/C14H14F2N2O2/c1-3-20-13(19)14(15,16)12-9-11(6-5-10(12)2)18-8-4-7-17-18/h4-9H,3H2,1-2H3
InChIKeyLNKUVUJSKFNNGH-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate (CID 162398236) is ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate is CCOC(=O)C(F)(F)c1cc(-n2cccn2)ccc1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate?
The InChIKey is LNKUVUJSKFNNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-3-20-13(19)14(15,16)12-9-11(6-5-10(12)2)18-8-4-7-17-18/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate?
ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate has a molecular weight of 280.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate is sourced from PubChem (CID 162398236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).