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

C22H21BrN2O3 — CID 6373511

IUPAC(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCCC1=NN(c2ccc(C)cc2)C(=O)C1C/C(=C/c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C22H21BrN2O3/c1-3-20-19(21(26)25(24-20)18-10-4-14(2)5-11-18)13-16(22(27)28)12-15-6-8-17(23)9-7-15/h4-12,19H,3,13H2,1-2H3,(H,27,28)/b16-12-
InChIKeyOGFYWTXWZUBXEY-VBKFSLOCSA-N
MW441.33 g/mol
LogP5.04
Rot. Bonds6

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

(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (PubChem CID 6373511) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
PubChem CID6373511
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCCC1=NN(c2ccc(C)cc2)C(=O)C1C/C(=C/c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C22H21BrN2O3/c1-3-20-19(21(26)25(24-20)18-10-4-14(2)5-11-18)13-16(22(27)28)12-15-6-8-17(23)9-7-15/h4-12,19H,3,13H2,1-2H3,(H,27,28)/b16-12-
InChIKeyOGFYWTXWZUBXEY-VBKFSLOCSA-N
XLogP5.04
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.04
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

2-[[1-(4-bromophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-chlorophenyl)prop-2-enoic acid
CID 3701405
3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714028
(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-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6371984
3-(4-chlorophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714024
(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-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6368348
(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid
CID 6370190
(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6368346
(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373307
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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (CID 6373511) is (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is CCC1=NN(c2ccc(C)cc2)C(=O)C1C/C(=C/c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The InChIKey is OGFYWTXWZUBXEY-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-3-20-19(21(26)25(24-20)18-10-4-14(2)5-11-18)13-16(22(27)28)12-15-6-8-17(23)9-7-15/h4-12,19H,3,13H2,1-2H3,(H,27,28)/b16-12-.
What are the key properties of (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid has a molecular weight of 441.33 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 6373511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).