5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole

C25H19ClF4N7S+ — CID 167421727

About 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole

5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 167421727) has the molecular formula C25H19ClF4N7S+ and a molecular weight of 560.99 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole
• PubChem CID: 167421727
• Molecular Formula: C25H19ClF4N7S+
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.10
• IUPAC Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole
• SMILES: Fc1c(Cl)ccc(-[n+]2ccn[nH]2)c1-c1ccc(C(CC2CC2)n2cc(-c3scnc3C(F)(F)F)cn2)nc1
• InChI: InChI=1S/C25H18ClF4N7S/c26-17-4-6-19(36-8-7-33-35-36)21(22(17)27)15-3-5-18(31-10-15)20(9-14-1-2-14)37-12-16(11-34-37)23-24(25(28,29)30)32-13-38-23/h3-8,10-14,20H,1-2,9H2/p+1
• InChIKey: LGZHFJQLLNUZHI-UHFFFAOYSA-O
• XLogP: 6.27
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole?

The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 167421727) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole.

What is the SMILES notation for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole?

The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole is Fc1c(Cl)ccc(-[n+]2ccn[nH]2)c1-c1ccc(C(CC2CC2)n2cc(-c3scnc3C(F)(F)F)cn2)nc1.

What is the InChIKey of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole?

The InChIKey is LGZHFJQLLNUZHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18ClF4N7S/c26-17-4-6-19(36-8-7-33-35-36)21(22(17)27)15-3-5-18(31-10-15)20(9-14-1-2-14)37-12-16(11-34-37)23-24(25(28,29)30)32-13-38-23/h3-8,10-14,20H,1-2,9H2/p+1.

What are the key properties of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole?

5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 560.99 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 167421727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).