5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one

C27H22ClF3N6OS — CID 67240868

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 67240868) has the molecular formula C27H22ClF3N6OS and a molecular weight of 571.03 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 67240868
• Molecular Formula: C27H22ClF3N6OS
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.12
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCC(n3cccn3)CC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C27H22ClF3N6OS/c28-20-4-3-18(22(14-20)27(29,30)31)16-37-23-5-2-17(12-19(23)15-33-37)13-24-25(38)34-26(39-24)35-10-6-21(7-11-35)36-9-1-8-32-36/h1-5,8-9,12-15,21H,6-7,10-11,16H2
• InChIKey: ZMTAJHHFKIZUKJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one (CID 67240868) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCC(n3cccn3)CC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is ZMTAJHHFKIZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6OS/c28-20-4-3-18(22(14-20)27(29,30)31)16-37-23-5-2-17(12-19(23)15-33-37)13-24-25(38)34-26(39-24)35-10-6-21(7-11-35)36-9-1-8-32-36/h1-5,8-9,12-15,21H,6-7,10-11,16H2.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 571.03 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67240868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).