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

C23H15F3N2O5 — CID 155516796

IUPAC4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C23H15F3N2O5/c1-13-18(21(29)28(27-13)15-8-6-14(7-9-15)22(30)31)12-16-10-11-19(32-16)17-4-2-3-5-20(17)33-23(24,25)26/h2-12H,1H3,(H,30,31)/b18-12-
InChIKeyWXJNWVJWDMRNAO-PDGQHHTCSA-N
MW456.38 g/mol
LogP5.35
Rot. Bonds5

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

4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 155516796) has the molecular formula C23H15F3N2O5 and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
PubChem CID155516796
Molecular FormulaC23H15F3N2O5
Molecular Weight456.38 g/mol
Exact Mass456.09
IUPAC Name4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C23H15F3N2O5/c1-13-18(21(29)28(27-13)15-8-6-14(7-9-15)22(30)31)12-16-10-11-19(32-16)17-4-2-3-5-20(17)33-23(24,25)26/h2-12H,1H3,(H,30,31)/b18-12-
InChIKeyWXJNWVJWDMRNAO-PDGQHHTCSA-N
XLogP5.35
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.35
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 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid (CID 155516796) is 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1.
What is the InChIKey of 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is WXJNWVJWDMRNAO-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H15F3N2O5/c1-13-18(21(29)28(27-13)15-8-6-14(7-9-15)22(30)31)12-16-10-11-19(32-16)17-4-2-3-5-20(17)33-23(24,25)26/h2-12H,1H3,(H,30,31)/b18-12-.
What are the key properties of 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 456.38 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-methyl-5-oxo-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155516796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).