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

C23H15F3N2O4 — CID 1304739

IUPAC4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C23H15F3N2O4/c1-13-19(21(29)28(27-13)17-7-5-14(6-8-17)22(30)31)12-18-9-10-20(32-18)15-3-2-4-16(11-15)23(24,25)26/h2-12H,1H3,(H,30,31)
InChIKeySFVRJPWNVAZKMP-UHFFFAOYSA-N
MW440.38 g/mol
LogP5.47
Rot. Bonds4

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

4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 1304739) has the molecular formula C23H15F3N2O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
PubChem CID1304739
Molecular FormulaC23H15F3N2O4
Molecular Weight440.38 g/mol
Exact Mass440.10
IUPAC Name4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C23H15F3N2O4/c1-13-19(21(29)28(27-13)17-7-5-14(6-8-17)22(30)31)12-18-9-10-20(32-18)15-3-2-4-16(11-15)23(24,25)26/h2-12H,1H3,(H,30,31)
InChIKeySFVRJPWNVAZKMP-UHFFFAOYSA-N
XLogP5.47
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 55.47
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'}

Analyze 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 6531184
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
4-[(4E)-4-[[5-(2-ethyl-1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1265935
4-[(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2293309
4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2919525
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid (CID 1304739) is 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is SFVRJPWNVAZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O4/c1-13-19(21(29)28(27-13)17-7-5-14(6-8-17)22(30)31)12-18-9-10-20(32-18)15-3-2-4-16(11-15)23(24,25)26/h2-12H,1H3,(H,30,31).
What are the key properties of 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 440.38 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).