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

C28H20N2O5 — CID 127045227

IUPAC2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIInChI=1S/C28H20N2O5/c1-34-20-13-11-19(12-14-20)30-27(31)24(26(29-30)18-7-3-2-4-8-18)17-21-15-16-25(35-21)22-9-5-6-10-23(22)28(32)33/h2-17H,1H3,(H,32,33)/b24-17-
InChIKeySKEVDQNJWPPYIJ-ULJHMMPZSA-N
MW464.48 g/mol
LogP5.49
Rot. Bonds6

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

2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 127045227) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID127045227
Molecular FormulaC28H20N2O5
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC Name2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIInChI=1S/C28H20N2O5/c1-34-20-13-11-19(12-14-20)30-27(31)24(26(29-30)18-7-3-2-4-8-18)17-21-15-16-25(35-21)22-9-5-6-10-23(22)28(32)33/h2-17H,1H3,(H,32,33)/b24-17-
InChIKeySKEVDQNJWPPYIJ-ULJHMMPZSA-N
XLogP5.49
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 127045227) is 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1.
What is the InChIKey of 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is SKEVDQNJWPPYIJ-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H20N2O5/c1-34-20-13-11-19(12-14-20)30-27(31)24(26(29-30)18-7-3-2-4-8-18)17-21-15-16-25(35-21)22-9-5-6-10-23(22)28(32)33/h2-17H,1H3,(H,32,33)/b24-17-.
What are the key properties of 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 464.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[1-(4-methoxyphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 127045227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).