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

C18H13ClFN3O5 — CID 19567340

IUPAC(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C18H13ClFN3O5/c1-22-9-14(19)18(21-22)16(24)7-5-12-3-4-13(28-12)10-27-17-8-11(20)2-6-15(17)23(25)26/h2-9H,10H2,1H3/b7-5+
InChIKeyTXSGEUSZFBHCFA-FNORWQNLSA-N
MW405.77 g/mol
LogP4.19
Rot. Bonds7

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

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19567340) has the molecular formula C18H13ClFN3O5 and a molecular weight of 405.77 g/mol. Its IUPAC name is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19567340
Molecular FormulaC18H13ClFN3O5
Molecular Weight405.77 g/mol
Exact Mass405.05
IUPAC Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C18H13ClFN3O5/c1-22-9-14(19)18(21-22)16(24)7-5-12-3-4-13(28-12)10-27-17-8-11(20)2-6-15(17)23(25)26/h2-9H,10H2,1H3/b7-5+
InChIKeyTXSGEUSZFBHCFA-FNORWQNLSA-N
XLogP4.19
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.19
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

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567338
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
(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)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812
4-[[5-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19567316
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4867077
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)n1.
What is the InChIKey of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is TXSGEUSZFBHCFA-FNORWQNLSA-N. The full InChI is InChI=1S/C18H13ClFN3O5/c1-22-9-14(19)18(21-22)16(24)7-5-12-3-4-13(28-12)10-27-17-8-11(20)2-6-15(17)23(25)26/h2-9H,10H2,1H3/b7-5+.
What are the key properties of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 405.77 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19567340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).