ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

C10H14F2N2O3 — CID 79583861

IUPACethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cnn(C)c1C
InChIInChI=1S/C10H14F2N2O3/c1-4-17-9(16)10(11,12)8(15)7-5-13-14(3)6(7)2/h5,8,15H,4H2,1-3H3
InChIKeyQJFLBRWBIQXJLH-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.96
Rot. Bonds4

About ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 79583861) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID79583861
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cnn(C)c1C
InChIInChI=1S/C10H14F2N2O3/c1-4-17-9(16)10(11,12)8(15)7-5-13-14(3)6(7)2/h5,8,15H,4H2,1-3H3
InChIKeyQJFLBRWBIQXJLH-UHFFFAOYSA-N
XLogP0.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (CID 79583861) is ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1cnn(C)c1C.
What is the InChIKey of ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is QJFLBRWBIQXJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-4-17-9(16)10(11,12)8(15)7-5-13-14(3)6(7)2/h5,8,15H,4H2,1-3H3.
What are the key properties of ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 248.23 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 79583861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).