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

C27H19ClF3N3O5 — CID 150811233

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

3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 150811233) has the molecular formula C27H19ClF3N3O5 and a molecular weight of 557.91 g/mol. Its IUPAC name is 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• PubChem CID: 150811233
• Molecular Formula: C27H19ClF3N3O5
• Molecular Weight: 557.91 g/mol
• Exact Mass: 557.10
• IUPAC Name: 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2N=C(C(F)(F)F)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)NCC5CC5)c4)o3)C2=O)c1
• InChI: InChI=1S/C27H19ClF3N3O5/c28-21-8-6-15(11-19(21)24(35)32-13-14-4-5-14)22-9-7-18(39-22)12-20-23(27(29,30)31)33-34(25(20)36)17-3-1-2-16(10-17)26(37)38/h1-3,6-12,14H,4-5,13H2,(H,32,35)(H,37,38)
• InChIKey: KHYAEYHPFJLIQJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 112.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.91
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

The IUPAC name of 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 150811233) is 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

The canonical SMILES for 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(N2N=C(C(F)(F)F)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)NCC5CC5)c4)o3)C2=O)c1.

What is the InChIKey of 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

The InChIKey is KHYAEYHPFJLIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O5/c28-21-8-6-15(11-19(21)24(35)32-13-14-4-5-14)22-9-7-18(39-22)12-20-23(27(29,30)31)33-34(25(20)36)17-3-1-2-16(10-17)26(37)38/h1-3,6-12,14H,4-5,13H2,(H,32,35)(H,37,38).

What are the key properties of 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 557.91 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 150811233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).