2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C31H26N2O4 — CID 127045221

IUPAC2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIInChI=1S/C31H26N2O4/c1-31(2,3)21-13-15-22(16-14-21)33-29(34)26(28(32-33)20-9-5-4-6-10-20)19-23-17-18-27(37-23)24-11-7-8-12-25(24)30(35)36/h4-19H,1-3H3,(H,35,36)/b26-19-
InChIKeyXWFZHLYIOFAQRH-XHPQRKPJSA-N
MW490.56 g/mol
LogP6.78
Rot. Bonds5

About 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 127045221) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID127045221
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIInChI=1S/C31H26N2O4/c1-31(2,3)21-13-15-22(16-14-21)33-29(34)26(28(32-33)20-9-5-4-6-10-20)19-23-17-18-27(37-23)24-11-7-8-12-25(24)30(35)36/h4-19H,1-3H3,(H,35,36)/b26-19-
InChIKeyXWFZHLYIOFAQRH-XHPQRKPJSA-N
XLogP6.78
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 127045221) is 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1.
What is the InChIKey of 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XWFZHLYIOFAQRH-XHPQRKPJSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-31(2,3)21-13-15-22(16-14-21)33-29(34)26(28(32-33)20-9-5-4-6-10-20)19-23-17-18-27(37-23)24-11-7-8-12-25(24)30(35)36/h4-19H,1-3H3,(H,35,36)/b26-19-.
What are the key properties of 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 127045221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).