methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate

C16H16F4N2O4 — CID 153447739

IUPACmethyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate
SMILES[2H]C([2H])(Oc1ccccc1C(F)C(O)C(=O)OC)c1ccnn1CC(F)(F)F
InChIInChI=1S/C16H16F4N2O4/c1-25-15(24)14(23)13(17)11-4-2-3-5-12(11)26-8-10-6-7-21-22(10)9-16(18,19)20/h2-7,13-14,23H,8-9H2,1H3/i8D2
InChIKeyCAVOJTXOFSNSLU-MGVXTIMCSA-N
MW378.32 g/mol
LogP2.57
Rot. Bonds7

About methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate

methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate (PubChem CID 153447739) has the molecular formula C16H16F4N2O4 and a molecular weight of 378.32 g/mol. Its IUPAC name is methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate
PubChem CID153447739
Molecular FormulaC16H16F4N2O4
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate
SMILES[2H]C([2H])(Oc1ccccc1C(F)C(O)C(=O)OC)c1ccnn1CC(F)(F)F
InChIInChI=1S/C16H16F4N2O4/c1-25-15(24)14(23)13(17)11-4-2-3-5-12(11)26-8-10-6-7-21-22(10)9-16(18,19)20/h2-7,13-14,23H,8-9H2,1H3/i8D2
InChIKeyCAVOJTXOFSNSLU-MGVXTIMCSA-N
XLogP2.57
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate?
The IUPAC name of methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate (CID 153447739) is methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate is [2H]C([2H])(Oc1ccccc1C(F)C(O)C(=O)OC)c1ccnn1CC(F)(F)F.
What is the InChIKey of methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate?
The InChIKey is CAVOJTXOFSNSLU-MGVXTIMCSA-N. The full InChI is InChI=1S/C16H16F4N2O4/c1-25-15(24)14(23)13(17)11-4-2-3-5-12(11)26-8-10-6-7-21-22(10)9-16(18,19)20/h2-7,13-14,23H,8-9H2,1H3/i8D2.
What are the key properties of methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate?
methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate has a molecular weight of 378.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate is sourced from PubChem (CID 153447739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).