3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C24H20BrF3N4OS — CID 19556191

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 19556191) has the molecular formula C24H20BrF3N4OS and a molecular weight of 549.42 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• PubChem CID: 19556191
• Molecular Formula: C24H20BrF3N4OS
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.05
• IUPAC Name: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CCn4nc(C(F)(F)F)c(Br)c4C4CC4)cc3)sc2c1
• InChI: InChI=1S/C24H20BrF3N4OS/c1-13-2-9-17-18(12-13)34-23(30-17)15-5-7-16(8-6-15)29-19(33)10-11-32-21(14-3-4-14)20(25)22(31-32)24(26,27)28/h2,5-9,12,14H,3-4,10-11H2,1H3,(H,29,33)
• InChIKey: SOJYOZAREAISDW-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 19556191) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)CCn4nc(C(F)(F)F)c(Br)c4C4CC4)cc3)sc2c1.

What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The InChIKey is SOJYOZAREAISDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N4OS/c1-13-2-9-17-18(12-13)34-23(30-17)15-5-7-16(8-6-15)29-19(33)10-11-32-21(14-3-4-14)20(25)22(31-32)24(26,27)28/h2,5-9,12,14H,3-4,10-11H2,1H3,(H,29,33).

What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 549.42 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 19556191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).