4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C19H12BrF3N2O4 — CID 1273153

IUPAC4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br
InChIInChI=1S/C19H12BrF3N2O4/c1-29-15-7-2-10(9-14(15)20)8-13-16(19(21,22)23)24-25(17(13)26)12-5-3-11(4-6-12)18(27)28/h2-9H,1H3,(H,27,28)/b13-8-
InChIKeyHOHNEHSZFDCPAH-JYRVWZFOSA-N
MW469.21 g/mol
LogP4.50
Rot. Bonds4

About 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 1273153) has the molecular formula C19H12BrF3N2O4 and a molecular weight of 469.21 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID1273153
Molecular FormulaC19H12BrF3N2O4
Molecular Weight469.21 g/mol
Exact Mass467.99
IUPAC Name4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br
InChIInChI=1S/C19H12BrF3N2O4/c1-29-15-7-2-10(9-14(15)20)8-13-16(19(21,22)23)24-25(17(13)26)12-5-3-11(4-6-12)18(27)28/h2-9H,1H3,(H,27,28)/b13-8-
InChIKeyHOHNEHSZFDCPAH-JYRVWZFOSA-N
XLogP4.50
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.21
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
[2-methoxy-4-[[5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]phenyl] propanoate
CID 3381174
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128
3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 3310804
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
ethyl 4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 135601228
ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 4260772
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 52942204
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655728

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 1273153) is 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br.
What is the InChIKey of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is HOHNEHSZFDCPAH-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H12BrF3N2O4/c1-29-15-7-2-10(9-14(15)20)8-13-16(19(21,22)23)24-25(17(13)26)12-5-3-11(4-6-12)18(27)28/h2-9H,1H3,(H,27,28)/b13-8-.
What are the key properties of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 469.21 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1273153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).