3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

C21H18BrFN2O3 — CID 76871089

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1cc(Br)c(C=CC(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C21H18BrFN2O3/c1-13-17(12-24-25(13)16-7-5-15(23)6-8-16)19(26)9-4-14-10-20(27-2)21(28-3)11-18(14)22/h4-12H,1-3H3
InChIKeyZUFVLYCQYOEORA-UHFFFAOYSA-N
MW445.29 g/mol
LogP5.00
Rot. Bonds6

About 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 76871089) has the molecular formula C21H18BrFN2O3 and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
PubChem CID76871089
Molecular FormulaC21H18BrFN2O3
Molecular Weight445.29 g/mol
Exact Mass444.05
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1cc(Br)c(C=CC(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C21H18BrFN2O3/c1-13-17(12-24-25(13)16-7-5-15(23)6-8-16)19(26)9-4-14-10-20(27-2)21(28-3)11-18(14)22/h4-12H,1-3H3
InChIKeyZUFVLYCQYOEORA-UHFFFAOYSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 60591909
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (CID 76871089) is 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is COc1cc(Br)c(C=CC(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is ZUFVLYCQYOEORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O3/c1-13-17(12-24-25(13)16-7-5-15(23)6-8-16)19(26)9-4-14-10-20(27-2)21(28-3)11-18(14)22/h4-12H,1-3H3.
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 445.29 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 76871089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).