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

C21H19BrN2O3 — CID 6373439

IUPAC(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1C/C(=C/c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C21H19BrN2O3/c1-13-3-9-18(10-4-13)24-20(25)19(14(2)23-24)12-16(21(26)27)11-15-5-7-17(22)8-6-15/h3-11,19H,12H2,1-2H3,(H,26,27)/b16-11-
InChIKeyYDSJWQDRAKUESR-WJDWOHSUSA-N
MW427.30 g/mol
LogP4.65
Rot. Bonds5

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

(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (PubChem CID 6373439) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
PubChem CID6373439
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1C/C(=C/c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C21H19BrN2O3/c1-13-3-9-18(10-4-13)24-20(25)19(14(2)23-24)12-16(21(26)27)11-15-5-7-17(22)8-6-15/h3-11,19H,12H2,1-2H3,(H,26,27)/b16-11-
InChIKeyYDSJWQDRAKUESR-WJDWOHSUSA-N
XLogP4.65
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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
(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-bromophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-chlorophenyl)prop-2-enoic acid
CID 3701405
2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 3687707
3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714028
(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-chlorophenyl)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6368348
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)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid
CID 6370190
(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid
CID 6370193
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381037

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (CID 6373439) is (Z)-3-(4-bromophenyl)-2-[[3-methyl-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-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is CC1=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-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The InChIKey is YDSJWQDRAKUESR-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-13-3-9-18(10-4-13)24-20(25)19(14(2)23-24)12-16(21(26)27)11-15-5-7-17(22)8-6-15/h3-11,19H,12H2,1-2H3,(H,26,27)/b16-11-.
What are the key properties of (Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid has a molecular weight of 427.30 g/mol, XLogP of 4.65, 5 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-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 6373439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).