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

C18H12F4N2O3 — CID 19565427

IUPAC(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)n1
InChIInChI=1S/C18H12F4N2O3/c1-24-7-6-14(23-24)15(25)5-4-10-2-3-11(27-10)9-26-18-16(21)12(19)8-13(20)17(18)22/h2-8H,9H2,1H3/b5-4+
InChIKeyDLMQRXAYXPHURN-SNAWJCMRSA-N
MW380.30 g/mol
LogP4.04
Rot. Bonds6

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

(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19565427) has the molecular formula C18H12F4N2O3 and a molecular weight of 380.30 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19565427
Molecular FormulaC18H12F4N2O3
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Name(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)n1
InChIInChI=1S/C18H12F4N2O3/c1-24-7-6-14(23-24)15(25)5-4-10-2-3-11(27-10)9-26-18-16(21)12(19)8-13(20)17(18)22/h2-8H,9H2,1H3/b5-4+
InChIKeyDLMQRXAYXPHURN-SNAWJCMRSA-N
XLogP4.04
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.04
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)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565388
(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565059
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394
(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-(4-pyrrol-1-ylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559095
(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-(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-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571233
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565313
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563418

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19565427) is (E)-1-(1-methylpyrazol-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-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cn1ccc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)n1.
What is the InChIKey of (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is DLMQRXAYXPHURN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H12F4N2O3/c1-24-7-6-14(23-24)15(25)5-4-10-2-3-11(27-10)9-26-18-16(21)12(19)8-13(20)17(18)22/h2-8H,9H2,1H3/b5-4+.
What are the key properties of (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 380.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19565427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).