4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C21H16N4O3 — CID 143349105

IUPAC4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H16N4O3/c1-14-19(12-15-2-6-17(7-3-15)24-11-10-22-13-24)20(26)25(23-14)18-8-4-16(5-9-18)21(27)28/h2-13H,1H3,(H,27,28)/b19-12-
InChIKeyMPRVUVYAWZKLPC-UNOMPAQXSA-N
MW372.38 g/mol
LogP3.38
Rot. Bonds4

About 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 143349105) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID143349105
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H16N4O3/c1-14-19(12-15-2-6-17(7-3-15)24-11-10-22-13-24)20(26)25(23-14)18-8-4-16(5-9-18)21(27)28/h2-13H,1H3,(H,27,28)/b19-12-
InChIKeyMPRVUVYAWZKLPC-UNOMPAQXSA-N
XLogP3.38
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.38
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'}

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Related Compounds

4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 71119915
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
CID 143348875
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
CID 143348921
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 143349105) is 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is MPRVUVYAWZKLPC-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-14-19(12-15-2-6-17(7-3-15)24-11-10-22-13-24)20(26)25(23-14)18-8-4-16(5-9-18)21(27)28/h2-13H,1H3,(H,27,28)/b19-12-.
What are the key properties of 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 143349105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).