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

C21H19FN2O3 — CID 122414155

IUPAC(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)ccc1CO
InChIInChI=1S/C21H19FN2O3/c1-13-3-7-17(18(22)9-13)20(26)8-6-16-11-19(24-23-16)14-4-5-15(12-25)21(10-14)27-2/h3-11,25H,12H2,1-2H3,(H,23,24)/b8-6+
InChIKeyMOAIOFUYELQYIA-SOFGYWHQSA-N
MW366.39 g/mol
LogP3.92
Rot. Bonds6

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

(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414155) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID122414155
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)ccc1CO
InChIInChI=1S/C21H19FN2O3/c1-13-3-7-17(18(22)9-13)20(26)8-6-16-11-19(24-23-16)14-4-5-15(12-25)21(10-14)27-2/h3-11,25H,12H2,1-2H3,(H,23,24)/b8-6+
InChIKeyMOAIOFUYELQYIA-SOFGYWHQSA-N
XLogP3.92
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 158636599
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798905
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
CID 122414123
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414113
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-fluoro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-fluoro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-fluoro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 159972829
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414155) is (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)ccc1CO.
What is the InChIKey of (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is MOAIOFUYELQYIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-13-3-7-17(18(22)9-13)20(26)8-6-16-11-19(24-23-16)14-4-5-15(12-25)21(10-14)27-2/h3-11,25H,12H2,1-2H3,(H,23,24)/b8-6+.
What are the key properties of (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 366.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).