(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C20H18F2N2O3 — CID 17023029

IUPAC(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccc(COc2ccc(F)cc2F)o1
InChIInChI=1S/C20H18F2N2O3/c1-12-20(13(2)24(3)23-12)18(25)8-7-15-5-6-16(27-15)11-26-19-9-4-14(21)10-17(19)22/h4-10H,11H2,1-3H3/b8-7+
InChIKeyYQGMEZHFCQDHFR-BQYQJAHWSA-N
MW372.37 g/mol
LogP4.38
Rot. Bonds6

About (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 17023029) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID17023029
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccc(COc2ccc(F)cc2F)o1
InChIInChI=1S/C20H18F2N2O3/c1-12-20(13(2)24(3)23-12)18(25)8-7-15-5-6-16(27-15)11-26-19-9-4-14(21)10-17(19)22/h4-10H,11H2,1-3H3/b8-7+
InChIKeyYQGMEZHFCQDHFR-BQYQJAHWSA-N
XLogP4.38
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.38
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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Related Compounds

(E)-3-[5-(phenoxymethyl)furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567656
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542637
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4867077
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 4866992
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556544
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567340
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540920
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 17023029) is (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(COc2ccc(F)cc2F)o1.
What is the InChIKey of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is YQGMEZHFCQDHFR-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c1-12-20(13(2)24(3)23-12)18(25)8-7-15-5-6-16(27-15)11-26-19-9-4-14(21)10-17(19)22/h4-10H,11H2,1-3H3/b8-7+.
What are the key properties of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 372.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 17023029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).