ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate

C14H19FN2O3 — CID 176906523

IUPACethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1cn(C2CCCCO2)nc1C
InChIInChI=1S/C14H19FN2O3/c1-3-19-14(18)12(15)8-11-9-17(16-10(11)2)13-6-4-5-7-20-13/h8-9,13H,3-7H2,1-2H3/b12-8+
InChIKeyMTRQUQDUDMEELE-XYOKQWHBSA-N
MW282.31 g/mol
LogP2.76
Rot. Bonds4

About ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate

ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate (PubChem CID 176906523) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
PubChem CID176906523
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Nameethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1cn(C2CCCCO2)nc1C
InChIInChI=1S/C14H19FN2O3/c1-3-19-14(18)12(15)8-11-9-17(16-10(11)2)13-6-4-5-7-20-13/h8-9,13H,3-7H2,1-2H3/b12-8+
InChIKeyMTRQUQDUDMEELE-XYOKQWHBSA-N
XLogP2.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate (CID 176906523) is ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(F)=C\c1cn(C2CCCCO2)nc1C.
What is the InChIKey of ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is MTRQUQDUDMEELE-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-19-14(18)12(15)8-11-9-17(16-10(11)2)13-6-4-5-7-20-13/h8-9,13H,3-7H2,1-2H3/b12-8+.
What are the key properties of ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 282.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 176906523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).