4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid

C27H24N2O3 — CID 52943505

IUPAC4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O3/c1-27(2,3)21-13-15-22(16-14-21)29-25(30)23(24(28-29)19-7-5-4-6-8-19)17-18-9-11-20(12-10-18)26(31)32/h4-17H,1-3H3,(H,31,32)/b23-17-
InChIKeyZMOHESOZDRVQMU-QJOMJCCJSA-N
MW424.50 g/mol
LogP5.52
Rot. Bonds4

About 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid

4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid (PubChem CID 52943505) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
PubChem CID52943505
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O3/c1-27(2,3)21-13-15-22(16-14-21)29-25(30)23(24(28-29)19-7-5-4-6-8-19)17-18-9-11-20(12-10-18)26(31)32/h4-17H,1-3H3,(H,31,32)/b23-17-
InChIKeyZMOHESOZDRVQMU-QJOMJCCJSA-N
XLogP5.52
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid (CID 52943505) is 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid is CC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid?
The InChIKey is ZMOHESOZDRVQMU-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-27(2,3)21-13-15-22(16-14-21)29-25(30)23(24(28-29)19-7-5-4-6-8-19)17-18-9-11-20(12-10-18)26(31)32/h4-17H,1-3H3,(H,31,32)/b23-17-.
What are the key properties of 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid?
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 52943505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).