3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid

C21H18BrFN2O3 — CID 3714028

IUPAC3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCCC1=NN(c2ccc(F)cc2)C(=O)C1CC(=Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C21H18BrFN2O3/c1-2-19-18(20(26)25(24-19)17-9-7-16(23)8-10-17)12-14(21(27)28)11-13-3-5-15(22)6-4-13/h3-11,18H,2,12H2,1H3,(H,27,28)
InChIKeyOTGMVNCYQAPNGB-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.88
Rot. Bonds6

About 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid

3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (PubChem CID 3714028) has the molecular formula C21H18BrFN2O3 and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
PubChem CID3714028
Molecular FormulaC21H18BrFN2O3
Molecular Weight445.29 g/mol
Exact Mass444.05
IUPAC Name3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCCC1=NN(c2ccc(F)cc2)C(=O)C1CC(=Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C21H18BrFN2O3/c1-2-19-18(20(26)25(24-19)17-9-7-16(23)8-10-17)12-14(21(27)28)11-13-3-5-15(22)6-4-13/h3-11,18H,2,12H2,1H3,(H,27,28)
InChIKeyOTGMVNCYQAPNGB-UHFFFAOYSA-N
XLogP4.88
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.88
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

(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373511
2-[[1-(4-bromophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-chlorophenyl)prop-2-enoic acid
CID 3701405
3-(4-chlorophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714024
(Z)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6371984
(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373439
(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid
CID 6370193
(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373307
(Z)-3-(4-chlorophenyl)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6368348
2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 3687707
2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one
CID 63561461
CID 88907622
CID 88907622
4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one
CID 63973803

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (CID 3714028) is 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is CCC1=NN(c2ccc(F)cc2)C(=O)C1CC(=Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The InChIKey is OTGMVNCYQAPNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O3/c1-2-19-18(20(26)25(24-19)17-9-7-16(23)8-10-17)12-14(21(27)28)11-13-3-5-15(22)6-4-13/h3-11,18H,2,12H2,1H3,(H,27,28).
What are the key properties of 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid has a molecular weight of 445.29 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 3714028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).