(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C19H14F4N2O3 — CID 19553198

IUPAC(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1
InChIInChI=1S/C19H14F4N2O3/c1-2-25-15(7-8-24-25)16(26)6-5-11-3-4-12(28-11)10-27-19-17(22)13(20)9-14(21)18(19)23/h3-9H,2,10H2,1H3/b6-5+
InChIKeyUXLCEBKWHWXQGJ-AATRIKPKSA-N
MW394.32 g/mol
LogP4.53
Rot. Bonds7

About (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19553198) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19553198
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Name(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1
InChIInChI=1S/C19H14F4N2O3/c1-2-25-15(7-8-24-25)16(26)6-5-11-3-4-12(28-11)10-27-19-17(22)13(20)9-14(21)18(19)23/h3-9H,2,10H2,1H3/b6-5+
InChIKeyUXLCEBKWHWXQGJ-AATRIKPKSA-N
XLogP4.53
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553184
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161
(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565059
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559095
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544939
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553223
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19584228
(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571233
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19553198) is (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCn1nccc1C(=O)/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1.
What is the InChIKey of (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is UXLCEBKWHWXQGJ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-2-25-15(7-8-24-25)16(26)6-5-11-3-4-12(28-11)10-27-19-17(22)13(20)9-14(21)18(19)23/h3-9H,2,10H2,1H3/b6-5+.
What are the key properties of (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 394.32 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19553198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).