(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C20H18FN3O5 — CID 19540920

IUPAC(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)c1C
InChIInChI=1S/C20H18FN3O5/c1-3-23-13(2)17(11-22-23)19(25)9-7-15-5-6-16(29-15)12-28-20-10-14(21)4-8-18(20)24(26)27/h4-11H,3,12H2,1-2H3/b9-7+
InChIKeyAQBMODJBYXHLLV-VQHVLOKHSA-N
MW399.38 g/mol
LogP4.33
Rot. Bonds8

About (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19540920) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19540920
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)c1C
InChIInChI=1S/C20H18FN3O5/c1-3-23-13(2)17(11-22-23)19(25)9-7-15-5-6-16(29-15)12-28-20-10-14(21)4-8-18(20)24(26)27/h4-11H,3,12H2,1-2H3/b9-7+
InChIKeyAQBMODJBYXHLLV-VQHVLOKHSA-N
XLogP4.33
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(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-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161
(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19553198
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)c1C.
What is the InChIKey of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is AQBMODJBYXHLLV-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-3-23-13(2)17(11-22-23)19(25)9-7-15-5-6-16(29-15)12-28-20-10-14(21)4-8-18(20)24(26)27/h4-11H,3,12H2,1-2H3/b9-7+.
What are the key properties of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 399.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19540920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).