2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid

C26H20ClF3N4O3 — CID 24866397

About 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid

2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid (PubChem CID 24866397) has the molecular formula C26H20ClF3N4O3 and a molecular weight of 528.92 g/mol. Its IUPAC name is 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid
• PubChem CID: 24866397
• Molecular Formula: C26H20ClF3N4O3
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.12
• IUPAC Name: 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid
• SMILES: O=C(O)C/N=C(\NC(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)=N1
• InChI: InChI=1S/C26H20ClF3N4O3/c27-20-12-8-18(9-13-20)24(37)32-25(31-14-22(35)36)34-15-21(16-4-2-1-3-5-16)23(33-34)17-6-10-19(11-7-17)26(28,29)30/h1-13,21H,14-15H2,(H,35,36)(H,31,32,37)
• InChIKey: SQLLXVRXGIUIMS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?

The IUPAC name of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid (CID 24866397) is 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid.

What is the SMILES notation for 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?

The canonical SMILES for 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid is O=C(O)C/N=C(\NC(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)=N1.

What is the InChIKey of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?

The InChIKey is SQLLXVRXGIUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O3/c27-20-12-8-18(9-13-20)24(37)32-25(31-14-22(35)36)34-15-21(16-4-2-1-3-5-16)23(33-34)17-6-10-19(11-7-17)26(28,29)30/h1-13,21H,14-15H2,(H,35,36)(H,31,32,37).

What are the key properties of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?

2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid has a molecular weight of 528.92 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid is sourced from PubChem (CID 24866397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).