4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid

C25H14ClF3N2O4 — CID 73295426

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid (PubChem CID 73295426) has the molecular formula C25H14ClF3N2O4 and a molecular weight of 498.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid
• PubChem CID: 73295426
• Molecular Formula: C25H14ClF3N2O4
• Molecular Weight: 498.84 g/mol
• Exact Mass: 498.06
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C#CCO)ccc23)cc1
• InChI: InChI=1S/C25H14ClF3N2O4/c26-19-5-1-4-18(25(27,28)29)21(19)23(33)31-20-13-14(3-2-12-32)6-11-17(20)22(30-31)15-7-9-16(10-8-15)24(34)35/h1,4-11,13,32H,12H2,(H,34,35)
• InChIKey: CXGPIKIGNUXFFU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid (CID 73295426) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C#CCO)ccc23)cc1.

What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid?

The InChIKey is CXGPIKIGNUXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF3N2O4/c26-19-5-1-4-18(25(27,28)29)21(19)23(33)31-20-13-14(3-2-12-32)6-11-17(20)22(30-31)15-7-9-16(10-8-15)24(34)35/h1,4-11,13,32H,12H2,(H,34,35).

What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid?

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid has a molecular weight of 498.84 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxyprop-1-ynyl)indazol-3-yl]benzoic acid is sourced from PubChem (CID 73295426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).