ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

C13H20F2N2O3 — CID 83094403

IUPACethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H20F2N2O3/c1-6-20-11(19)13(14,15)10(18)8-7-17(5)16-9(8)12(2,3)4/h7,10,18H,6H2,1-5H3
InChIKeyFUQDAPGJOMTUPK-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.95
Rot. Bonds4

About ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 83094403) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID83094403
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Nameethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H20F2N2O3/c1-6-20-11(19)13(14,15)10(18)8-7-17(5)16-9(8)12(2,3)4/h7,10,18H,6H2,1-5H3
InChIKeyFUQDAPGJOMTUPK-UHFFFAOYSA-N
XLogP1.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (CID 83094403) is ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is FUQDAPGJOMTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-6-20-11(19)13(14,15)10(18)8-7-17(5)16-9(8)12(2,3)4/h7,10,18H,6H2,1-5H3.
What are the key properties of ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 290.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 83094403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).