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

C23H18N4O3 — CID 71119915

IUPAC4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(C3CC3)/C(=C/c3ccc(-n4ccnc4)cc3)C2=O)cc1
InChIInChI=1S/C23H18N4O3/c28-22-20(13-15-1-7-18(8-2-15)26-12-11-24-14-26)21(16-3-4-16)25-27(22)19-9-5-17(6-10-19)23(29)30/h1-2,5-14,16H,3-4H2,(H,29,30)/b20-13-
InChIKeyGNORYTSNKVJCSZ-MOSHPQCFSA-N
MW398.42 g/mol
LogP3.77
Rot. Bonds5

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

4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 71119915) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID71119915
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(C3CC3)/C(=C/c3ccc(-n4ccnc4)cc3)C2=O)cc1
InChIInChI=1S/C23H18N4O3/c28-22-20(13-15-1-7-18(8-2-15)26-12-11-24-14-26)21(16-3-4-16)25-27(22)19-9-5-17(6-10-19)23(29)30/h1-2,5-14,16H,3-4H2,(H,29,30)/b20-13-
InChIKeyGNORYTSNKVJCSZ-MOSHPQCFSA-N
XLogP3.77
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.77
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)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 143349105
4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid
CID 143349054
4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
CID 143348875
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
2-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 69134424
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
[6-(4-imidazol-1-ylbenzoyl)cyclohex-3-en-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 11796495
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
CID 103090983

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 71119915) is 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid is O=C(O)c1ccc(N2N=C(C3CC3)/C(=C/c3ccc(-n4ccnc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is GNORYTSNKVJCSZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-22-20(13-15-1-7-18(8-2-15)26-12-11-24-14-26)21(16-3-4-16)25-27(22)19-9-5-17(6-10-19)23(29)30/h1-2,5-14,16H,3-4H2,(H,29,30)/b20-13-.
What are the key properties of 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71119915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).