4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde

C27H20N4O2 — CID 143348875

IUPAC4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2N=C(Cc3ccccc3)/C(=C/c3ccc(-n4ccnc4)cc3)C2=O)cc1
InChIInChI=1S/C27H20N4O2/c32-18-22-8-12-24(13-9-22)31-27(33)25(26(29-31)17-20-4-2-1-3-5-20)16-21-6-10-23(11-7-21)30-15-14-28-19-30/h1-16,18-19H,17H2/b25-16-
InChIKeyDJAWSXJTMBAAEC-XYGWBWBKSA-N
MW432.48 g/mol
LogP4.71
Rot. Bonds6

About 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde

4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde (PubChem CID 143348875) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
PubChem CID143348875
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2N=C(Cc3ccccc3)/C(=C/c3ccc(-n4ccnc4)cc3)C2=O)cc1
InChIInChI=1S/C27H20N4O2/c32-18-22-8-12-24(13-9-22)31-27(33)25(26(29-31)17-20-4-2-1-3-5-20)16-21-6-10-23(11-7-21)30-15-14-28-19-30/h1-16,18-19H,17H2/b25-16-
InChIKeyDJAWSXJTMBAAEC-XYGWBWBKSA-N
XLogP4.71
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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
(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one
CID 15951221
4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 71119915
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229289
(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 17491629
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
benzaldehyde;1-benzylimidazole
CID 23446402
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde?
The IUPAC name of 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde (CID 143348875) is 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde.
What is the SMILES notation for 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde?
The canonical SMILES for 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde is O=Cc1ccc(N2N=C(Cc3ccccc3)/C(=C/c3ccc(-n4ccnc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde?
The InChIKey is DJAWSXJTMBAAEC-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H20N4O2/c32-18-22-8-12-24(13-9-22)31-27(33)25(26(29-31)17-20-4-2-1-3-5-20)16-21-6-10-23(11-7-21)30-15-14-28-19-30/h1-16,18-19H,17H2/b25-16-.
What are the key properties of 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde?
4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde has a molecular weight of 432.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde is sourced from PubChem (CID 143348875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).