3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid

C27H18N2O4 — CID 127043644

IUPAC3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1
InChIInChI=1S/C27H18N2O4/c30-26-23(17-22-14-15-24(33-22)18-8-3-1-4-9-18)25(19-10-5-2-6-11-19)28-29(26)21-13-7-12-20(16-21)27(31)32/h1-17H,(H,31,32)/b23-17-
InChIKeySQOXEZFEMGRSIQ-QJOMJCCJSA-N
MW434.45 g/mol
LogP5.48
Rot. Bonds5

About 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid

3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 127043644) has the molecular formula C27H18N2O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
PubChem CID127043644
Molecular FormulaC27H18N2O4
Molecular Weight434.45 g/mol
Exact Mass434.13
IUPAC Name3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1
InChIInChI=1S/C27H18N2O4/c30-26-23(17-22-14-15-24(33-22)18-8-3-1-4-9-18)25(19-10-5-2-6-11-19)28-29(26)21-13-7-12-20(16-21)27(31)32/h1-17H,(H,31,32)/b23-17-
InChIKeySQOXEZFEMGRSIQ-QJOMJCCJSA-N
XLogP5.48
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.48
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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Launch Full Analysis

Related Compounds

4-({4-[(E)-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}methyl)benzoic acid
CID 16194028
methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate
CID 139443010
4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 155512236
5-bromo-2-(5-{[(4Z)-1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoic acid
CID 5499839
4-({4-[(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}methyl)benzoic acid
CID 5736415
methyl 2-[5-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 5736973
4-[(5-{2-nitrophenyl}-2-furyl)methylene]-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5849846
5-(4-{[5-(4-carboxyphenyl)-2-furyl]methylene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-chlorobenzoic acid
CID 6185045
3-{4-[3-(2-furyl)-2-propenylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
CID 9549698
2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1016023
3-[(4Z)-4-({5-[3-(methoxycarbonyl)phenyl]furan-2-yl}methylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5345928
3-[(4Z)-3-methyl-4-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5346779

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid (CID 127043644) is 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1.
What is the InChIKey of 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is SQOXEZFEMGRSIQ-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H18N2O4/c30-26-23(17-22-14-15-24(33-22)18-8-3-1-4-9-18)25(19-10-5-2-6-11-19)28-29(26)21-13-7-12-20(16-21)27(31)32/h1-17H,(H,31,32)/b23-17-.
What are the key properties of 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 434.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-5-oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 127043644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).