7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide

C25H22Cl2FN3O2S — CID 142461035

About 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide

7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide (PubChem CID 142461035) has the molecular formula C25H22Cl2FN3O2S and a molecular weight of 518.44 g/mol. Its IUPAC name is 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 142461035
• Molecular Formula: C25H22Cl2FN3O2S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.08
• IUPAC Name: 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
• SMILES: Cc1nn2c(C(C)C)c(C(=O)NC3CCOc4ccccc43)sc2c1-c1cc(Cl)c(F)c(Cl)c1
• InChI: InChI=1S/C25H22Cl2FN3O2S/c1-12(2)22-23(24(32)29-18-8-9-33-19-7-5-4-6-15(18)19)34-25-20(13(3)30-31(22)25)14-10-16(26)21(28)17(27)11-14/h4-7,10-12,18H,8-9H2,1-3H3,(H,29,32)
• InChIKey: PZPBADPTWWDIBT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?

The IUPAC name of 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide (CID 142461035) is 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide.

What is the SMILES notation for 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?

The canonical SMILES for 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide is Cc1nn2c(C(C)C)c(C(=O)NC3CCOc4ccccc43)sc2c1-c1cc(Cl)c(F)c(Cl)c1.

What is the InChIKey of 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?

The InChIKey is PZPBADPTWWDIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O2S/c1-12(2)22-23(24(32)29-18-8-9-33-19-7-5-4-6-15(18)19)34-25-20(13(3)30-31(22)25)14-10-16(26)21(28)17(27)11-14/h4-7,10-12,18H,8-9H2,1-3H3,(H,29,32).

What are the key properties of 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?

7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 518.44 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 142461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).