2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C30H24N2O4 — CID 127045220

IUPAC2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIInChI=1S/C30H24N2O4/c1-19(2)20-12-14-22(15-13-20)32-29(33)26(28(31-32)21-8-4-3-5-9-21)18-23-16-17-27(36-23)24-10-6-7-11-25(24)30(34)35/h3-19H,1-2H3,(H,34,35)/b26-18-
InChIKeyIZZUJMWOAXHUTE-ITYLOYPMSA-N
MW476.53 g/mol
LogP6.60
Rot. Bonds6

About 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 127045220) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID127045220
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIInChI=1S/C30H24N2O4/c1-19(2)20-12-14-22(15-13-20)32-29(33)26(28(31-32)21-8-4-3-5-9-21)18-23-16-17-27(36-23)24-10-6-7-11-25(24)30(34)35/h3-19H,1-2H3,(H,34,35)/b26-18-
InChIKeyIZZUJMWOAXHUTE-ITYLOYPMSA-N
XLogP6.60
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.60
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)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 127045220) is 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1.
What is the InChIKey of 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is IZZUJMWOAXHUTE-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-19(2)20-12-14-22(15-13-20)32-29(33)26(28(31-32)21-8-4-3-5-9-21)18-23-16-17-27(36-23)24-10-6-7-11-25(24)30(34)35/h3-19H,1-2H3,(H,34,35)/b26-18-.
What are the key properties of 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 127045220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).