(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

C20H16F2N2O2 — CID 144798905

IUPAC(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(C)c3)n[nH]2)c(F)c1
InChIInChI=1S/C20H16F2N2O2/c1-12-9-13(3-7-17(12)21)19-10-14(23-24-19)4-8-20(25)16-6-5-15(26-2)11-18(16)22/h3-11H,1-2H3,(H,23,24)/b8-4+
InChIKeyFFWFEHORTTYQDI-XBXARRHUSA-N
MW354.36 g/mol
LogP4.57
Rot. Bonds5

About (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 144798905) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID144798905
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(C)c3)n[nH]2)c(F)c1
InChIInChI=1S/C20H16F2N2O2/c1-12-9-13(3-7-17(12)21)19-10-14(23-24-19)4-8-20(25)16-6-5-15(26-2)11-18(16)22/h3-11H,1-2H3,(H,23,24)/b8-4+
InChIKeyFFWFEHORTTYQDI-XBXARRHUSA-N
XLogP4.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414155
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
CID 2783263
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78835925
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 144798905) is (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(C)c3)n[nH]2)c(F)c1.
What is the InChIKey of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is FFWFEHORTTYQDI-XBXARRHUSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c1-12-9-13(3-7-17(12)21)19-10-14(23-24-19)4-8-20(25)16-6-5-15(26-2)11-18(16)22/h3-11H,1-2H3,(H,23,24)/b8-4+.
What are the key properties of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 354.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 144798905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).