3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid

C27H19BrN2O5 — CID 6166722

IUPAC3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
SMILESC#CCOc1cc(Br)c(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2c2ccccc2)cc1OC
InChIInChI=1S/C27H19BrN2O5/c1-3-12-35-24-16-22(28)19(15-23(24)34-2)14-21-25(17-8-5-4-6-9-17)29-30(26(21)31)20-11-7-10-18(13-20)27(32)33/h1,4-11,13-16H,12H2,2H3,(H,32,33)/b21-14-
InChIKeyQTKSWNLWJSHCGN-STZFKDTASA-N
MW531.36 g/mol
LogP5.00
Rot. Bonds7

About 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid

3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid (PubChem CID 6166722) has the molecular formula C27H19BrN2O5 and a molecular weight of 531.36 g/mol. Its IUPAC name is 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
PubChem CID6166722
Molecular FormulaC27H19BrN2O5
Molecular Weight531.36 g/mol
Exact Mass530.05
IUPAC Name3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
SMILESC#CCOc1cc(Br)c(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2c2ccccc2)cc1OC
InChIInChI=1S/C27H19BrN2O5/c1-3-12-35-24-16-22(28)19(15-23(24)34-2)14-21-25(17-8-5-4-6-9-17)29-30(26(21)31)20-11-7-10-18(13-20)27(32)33/h1,4-11,13-16H,12H2,2H3,(H,32,33)/b21-14-
InChIKeyQTKSWNLWJSHCGN-STZFKDTASA-N
XLogP5.00
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 135628075
(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126096176
3-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 136877524
3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 71833130
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 19655860
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid (CID 6166722) is 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is C#CCOc1cc(Br)c(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2c2ccccc2)cc1OC.
What is the InChIKey of 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The InChIKey is QTKSWNLWJSHCGN-STZFKDTASA-N. The full InChI is InChI=1S/C27H19BrN2O5/c1-3-12-35-24-16-22(28)19(15-23(24)34-2)14-21-25(17-8-5-4-6-9-17)29-30(26(21)31)20-11-7-10-18(13-20)27(32)33/h1,4-11,13-16H,12H2,2H3,(H,32,33)/b21-14-.
What are the key properties of 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid has a molecular weight of 531.36 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6166722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).