(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile

C18H14F2N4O2 — CID 90185993

IUPAC(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile
SMILESCCn1nc(C)cc1/C(O)=C(\C#N)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C18H14F2N4O2/c1-3-24-15(7-10(2)23-24)17(25)11(8-21)14-9-26-18(22-14)16-12(19)5-4-6-13(16)20/h4-7,9,25H,3H2,1-2H3/b17-11-
InChIKeyUKCVQPJVKOQDLZ-BOPFTXTBSA-N
MW356.33 g/mol
LogP4.09
Rot. Bonds4

About (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile

(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 90185993) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile
PubChem CID90185993
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile
SMILESCCn1nc(C)cc1/C(O)=C(\C#N)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C18H14F2N4O2/c1-3-24-15(7-10(2)23-24)17(25)11(8-21)14-9-26-18(22-14)16-12(19)5-4-6-13(16)20/h4-7,9,25H,3H2,1-2H3/b17-11-
InChIKeyUKCVQPJVKOQDLZ-BOPFTXTBSA-N
XLogP4.09
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile (CID 90185993) is (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile is CCn1nc(C)cc1/C(O)=C(\C#N)c1coc(-c2c(F)cccc2F)n1.
What is the InChIKey of (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is UKCVQPJVKOQDLZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-3-24-15(7-10(2)23-24)17(25)11(8-21)14-9-26-18(22-14)16-12(19)5-4-6-13(16)20/h4-7,9,25H,3H2,1-2H3/b17-11-.
What are the key properties of (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile?
(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 356.33 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 90185993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).