3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid

C24H18N2O5 — CID 135628075

IUPAC3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2c2ccccc2)ccc1O
InChIInChI=1S/C24H18N2O5/c1-31-21-13-15(10-11-20(21)27)12-19-22(16-6-3-2-4-7-16)25-26(23(19)28)18-9-5-8-17(14-18)24(29)30/h2-14,27H,1H3,(H,29,30)/b19-12-
InChIKeyXMEGEMPYBOKOBI-UNOMPAQXSA-N
MW414.42 g/mol
LogP3.93
Rot. Bonds5

About 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid

3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid (PubChem CID 135628075) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
PubChem CID135628075
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2c2ccccc2)ccc1O
InChIInChI=1S/C24H18N2O5/c1-31-21-13-15(10-11-20(21)27)12-19-22(16-6-3-2-4-7-16)25-26(23(19)28)18-9-5-8-17(14-18)24(29)30/h2-14,27H,1H3,(H,29,30)/b19-12-
InChIKeyXMEGEMPYBOKOBI-UNOMPAQXSA-N
XLogP3.93
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 136877524
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 6166722
(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
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962
3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 71833130
(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135490373
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 162663057

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid (CID 135628075) is 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2c2ccccc2)ccc1O.
What is the InChIKey of 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The InChIKey is XMEGEMPYBOKOBI-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-31-21-13-15(10-11-20(21)27)12-19-22(16-6-3-2-4-7-16)25-26(23(19)28)18-9-5-8-17(14-18)24(29)30/h2-14,27H,1H3,(H,29,30)/b19-12-.
What are the key properties of 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).